research overview
- Prof. Alex Zunger researches Condensed Matter Theory of Real Materials, involving foundational work on Density Functional Theory, Pseudopotential theory, Quantum Nanostructures, Photovoltaic materials and Materials by Design.
- Contact Info
zunger, alex
Positions
- Research Professor, Renewable & Sustainable Energy Institute (RASEI)
Research
keywords
- Theoretical condensed matter physics of real materials
Publications
selected publications
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book
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Pseudopotential theory of nanometer silicon quantum dots.
Ed. 103.
1997
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Pseudopotential theory of nanometer silicon quantum dots.
Ed. 103.
1997
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conference proceeding
- Computational identification of materials for solar energy conversion including semiconductors for water splitting. ACS National Meeting Book of Abstracts. 2014
- UNDERSTANDING THE PHYSICS OF CARRIER-MULTIPLICATION AND INTERMEDIATE-BAND SOLAR CELLS BASED ON NANOSTRUCTURES - WHAT IS GOING ON?. Conference Record IEEE Photovoltaic Specialists Conference. 1928-1932. 2009
- Nonstoichiometry and hole doping in NiO. AIP Conference Proceedings. 128-+. 2008
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Predicting the electronic properties of 3D, million-atom semiconductor nanostructure architectures.
Journal of Physics : Conference Series.
292-298.
2006
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NanoPSE: Nanoscience problem solving environment for atomistic electronic structure of semiconductor nanostructures.
Journal of Physics : Conference Series.
277-282.
2005
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n-type doping principles for doping CulnSe2 and CuGaSe2 with Cl, Br, l, Mg, Zn, and Cd.
Conference Record IEEE Photovoltaic Specialists Conference.
343-346.
2005
- Evolution of the band gaps and band edges of quaternary Ga1-yInyAsxSb1-x/InAs alloys as a function of composition. AIP Conference Proceedings. 123-124. 2004
- High energy optical transitions in Ga(PN): Contribution from perturbed valence band. AIP Conference Proceedings. 265-266. 2004
- The inverse band structure approach: Find the atomic configuration that has desired electronic properties. AIP Conference Proceedings. 1121-1122. 2004
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Defects in photovoltaic materials and the origin of failure to dope them.
500-503.
2002
- The inverse band structure approach: Given the desired electronic property, find the atomic configuration. 12-12. 2002
- Electron and hole confinement in GaInN/GaN and AlGaN/GaN quantum wells. MRS Online Proceedings Library. 473-480. 2001
- First-principles theory of cation and intercalation ordering in LixCoO2. MRS Online Proceedings Library. 77-88. 1997
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Revisiting the defect physics in CuInSe2 and CuGaSe2.
Conference Record IEEE Photovoltaic Specialists Conference.
313-318.
1997
- Dependence of optical properties of semiconductor alloys on long range order, strain and pressure. MRS Online Proceedings Library. 3-17. 1995
- Prediction of new fingerprints of ordering in GaInP2 alloys. MRS Online Proceedings Library. 103-108. 1995
- Theory of surface dimerization-induced ordering in GaInP alloys. MRS Online Proceedings Library. 43-48. 1995
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ELECTRONIC-STRUCTURE AND STABILITY OF SEMICONDUCTOR ALLOYS.
Solar Cells.
460-460.
1987
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WORK IN THE SOLID-STATE THEORY GROUP AT THE SOLAR-ENERGY-RESEARCH-INSTITUTE.
Solar Cells.
458-459.
1987
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journal article
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Degeneracy Removal of Spin Bands in Collinear Antiferromagnets with Non-Interconvertible Spin-Structure Motif Pair.
Advanced Materials.
2023
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Density functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures.
Physical Review B.
2022
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Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic EuTiO3.
Physical Review Materials.
2022
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Intrinsic doping limitations in inorganic lead halide perovskites.
Materials horizons.
791-803.
2022
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Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator.
Physical Review B.
2022
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Piezoelectricity in nominally centrosymmetric phases.
Physical Review Research.
2021
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Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites.
Materials Today.
107-122.
2021
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Different shapes of spin textures as a journey through the Brillouin zone.
Physical Review B.
2021
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Strong influence of nonmagnetic ligands on the momentum-dependent spin splitting in antiferromagnets.
Physical Review B.
2021
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Mass enhancement in 3d and s-p perovskites from symmetry breaking.
Physical Review B.
2021
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Understanding Doping of Quantum Materials.
Chemical Reviews.
3031-3060.
2021
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Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling.
Physical Review Materials.
2021
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Ferri-chiral compounds with potentially switchable Dresselhaus spin splitting.
Physical Review B.
2020
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Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking.
Physical Review B.
2020
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False metals, real insulators, and degenerate gapped metals.
Applied Physics Reviews.
2020
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Inverse design of compounds that have simultaneously ferroelectric and Rashba cofunctionality.
Physical Review B.
2020
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Giant momentum-dependent spin splitting in centrosymmetric low-Z antiferromagnets.
Physical Review B.
2020
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Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U.
Physical Review B.
2020
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The Rashba Scale: Emergence of Band Anti-crossing as a Design Principle for Materials with Large Rashba Coefficient.
Matter.
145-165.
2020
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Hole antidoping of oxides.
Physical Review B.
2020
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Polymorphous nature of cubic halide perovskites.
Physical Review B.
2020
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Realization of predicted exotic materials: The burden of proof.
Materials Today.
35-45.
2020
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Digging for topological property in disordered alloys: the emergence of Weyl semimetal phase and sequential band inversions in PbSe-SnSe alloys.
Materials horizons.
2124-2134.
2019
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Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic repulsion energy U.
Physical Review B.
2019
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Spontaneous Non-stoichiometry and Ordering in Degenerate but Gapped Transparent Conductors.
Matter.
280-294.
2019
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Alloy theory with atomic resolution for Rashba or topological systems.
Physical Review Materials.
2019
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Origin of band gaps in 3d perovskite oxides.
Nature Communications.
2019
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Formation and Composition-Dependent Properties of Alloys of Cubic Halide Perovskites.
Chemistry of Materials.
2497-2506.
2019
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Antidoping in Insulators and Semiconductors Having Intermediate Bands with Trapped Carriers.
Physical Review Letters.
2019
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Beware plausible predictions of fantasy materials.
Nature.
447-449.
2019
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Uncovering and tailoring hidden Rashba spin-orbit splitting in centrosymmetric crystals.
Nature Communications.
2019
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Electron Doping of Proposed Kagome Quantum Spin Liquid Produces Localized States in the Band Gap.
Physical Review Letters.
2018
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Topological Insulators versus Topological Dirac Semimetals in Honeycomb Compounds.
Journal of the American Chemical Society.
13687-13694.
2018
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Bond disproportionation, charge self-regulation, and ligand holes in s-p and in d-electron ABX3 perovskites by density functional theory.
Physical Review B.
2018
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Predictions of new ABO3 perovskite compounds by combining machine learning and density functional theory.
Physical Review Materials.
2018
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Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO.
Physical Review B.
2018
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The Enabling Electronic Motif for Topological Insulation in ABO3 Perovskites.
Advanced Functional Materials.
2017
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Absence of redshift in the direct bandgap of silicon nanocrystals with reduced size.
Nature Nanotechnology.
930-932.
2017
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Instilling defect tolerance in new compounds.
Nature Materials.
964-967.
2017
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Rapid Transition of the Hole Rashba Effect from Strong Field Dependence to Saturation in Semiconductor Nanowires.
Physical Review Letters.
2017
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Changes in charge density vs changes in formal oxidation states: The case of Sn halide perovskites and their ordered vacancy analogues.
Physical Review Materials.
2017
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Cu-In Halide Perovskite Solar Absorbers.
Journal of the American Chemical Society.
6718-6725.
2017
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Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides.
Physical Review X.
2017
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CuTaS3: Intermetal d-d Transitions Enable High Solar Absorption.
Chemistry of Materials.
2594-2598.
2017
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Predicted electronic markers for polytypes of LaOBiS2 examined via angle-resolved photoemission spectroscopy.
Physical Review B.
2017
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Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures.
Physical Review B.
2017
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Functionality-Directed Screening of Pb-Free Hybrid Organic-Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities.
Chemistry of Materials.
524-538.
2017
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Strong Absorption Enhancement in Si Nanorods.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
7937-7941.
2016
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Minimal ingredients for orbital-texture switches at Dirac points in strong spin-orbit coupled materials.
npj Quantum Materials.
2016
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Orbital mapping of energy bands and the truncated spin polarization in three-dimensional Rashba semiconductors.
Physical Review B.
2016
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Polytypism in LaOBiS2-type compounds based on different three-dimensional stacking sequences of two-dimensional BiS2 layers.
Physical Review B.
2016
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Transforming Common III-V and II-VI Semiconductor Compounds into Topological Heterostructures: The Case of CdTe/InSb Superlattices.
Advanced Functional Materials.
3259-3267.
2016
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Single-dot absorption spectroscopy and theory of silicon nanocrystals.
Physical Review B.
2016
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Quasi-Direct Optical Transitions in Silicon Nanocrystals with Intensity Exceeding the Bulk.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
1583-1589.
2016
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Incomplete Peierls-like chain dimerization as a mechanism for intrinsic conductivity and optical transparency: A La-Cu-O-S phase with mixed-anion layers as a case study.
Physical Review B.
2015
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Intrinsic Transparent Conductors without Doping.
Physical Review Letters.
2015
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Emergence of a few distinct structures from a single formal structure type during high-throughput screening for stable compounds: The case of RbCuS and RbCuSe.
Physical Review B.
2015
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Supercoupling between heavy-hole and light-hole states in nanostructures.
Physical Review B.
2015
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Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network.
Journal of the American Chemical Society.
11383-11390.
2015
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Research Update: Towards designed functionalities in oxide-based electronic materials.
APL Materials.
2015
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Search and design of nonmagnetic centrosymmetric layered crystals with large local spin polarization.
Physical Review B: Condensed Matter and Materials Physics.
2015
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Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements.
Nature Communications.
2015
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Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds.
Nature Chemistry.
308-316.
2015
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Intrinsic Circular Polarization in Centrosymmetric Stacks of Transition- Metal Dichalcogenide Compounds.
Physical Review Letters.
2015
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Split Dirac cones in HgTe/CdTe quantum wells due to symmetry-enforced level anticrossing at interfaces.
Physical Review B: Condensed Matter and Materials Physics.
2015
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Cation ordering induced polarization enhancement for PbTiO3-SrTiO3 ferroelectric-dielectric superlattices.
Physical Review B.
2015
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Evolution of Electronic Structure as a Function of Layer Thickness in Group-VIB Transition Metal Dichalcogenides: Emergence of Localization Prototypes.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
949-957.
2015
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Switching a Normal Insulator into a Topological Insulator via Electric Field with Application to Phosphorene.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
1222-1228.
2015
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Reinterpretation of the Expected Electronic Density of States of Semiconductor Nanowires.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
88-95.
2015
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Structurally unstable A(III)BiO(3) perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators.
Physical Review B: Condensed Matter and Materials Physics.
2014
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A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces.
Nature Communications.
2014
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Hidden spin polarization in inversion-symmetric bulk crystals.
Nature Physics.
387-393.
2014
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Self-Doping and Electrical Conductivity in Spinel Oxides: Experimental Validation of Doping Rules.
Chemistry of Materials.
1867-1873.
2014
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Assessing capability of semiconductors to split water using ionization potentials and electron affinities only.
Physical Chemistry Chemical Physics.
3706-3714.
2014
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Li-Doped Cr2MnO4 : A New p-Type Transparent Conducting Oxide by Computational Materials Design.
Advanced Functional Materials.
5267-5276.
2013
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Genetic design of enhanced valley splitting towards a spin qubit in silicon.
Nature Communications.
2013
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On the Nature of the Magnetism-Promoting States in Dilute Magnetic Semiconductor and Oxide Thin Films.
Journal of Nanoelectronics and Optoelectronics.
466-471.
2013
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Mapping the orbital wavefunction of the surface states in three-dimensional topological insulators.
Nature Physics.
499-504.
2013
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Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach.
Journal of the American Chemical Society.
10048-10054.
2013
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Self-assembled quantum dots in a nanowire system for quantum photonics.
Nature Materials.
439-444.
2013
- Theoretical prediction and experimental realization of missing materials. ACS National Meeting Book of Abstracts. 2013
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Crystal structures and metastability of carbon-boron compounds C3B and C5B.
Physical Review B.
2013
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2D optical photon echo spectroscopy of a self-assembled quantum dot.
Annalen der Physik.
31-42.
2013
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Contents: Ann. Phys. 1‐2'2013.
Annalen der Physik.
2013
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Inverse Design of High Absorption Thin-Film Photovoltaic Materials.
Advanced Energy Materials.
43-48.
2013
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Angle-resolved photoemission and quasiparticle calculation of ZnO: The need for d band shift in oxide semiconductors.
Physical Review B.
2012
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Dissecting biexciton wave functions of self-assembled quantum dots by double-quantum-coherence optical spectroscopy.
Physical Review B.
2012
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Three-dimensional assemblies of semiconductor quantum dots in a wide-gap matrix providing an intermediate band for absorption.
Journal of Applied Physics.
2012
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Influence of the atomic-scale structure on the exciton fine-structure splitting in InGaAs and GaAs quantum dots in a vertical electric field.
Physical Review B: Condensed Matter and Materials Physics.
2012
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Large insulating gap in topological insulators induced by negative spin-orbit splitting.
Physical Review B: Condensed Matter and Materials Physics.
2012
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Prediction of A2BX4 metal-chalcogenide compounds via first-principles thermodynamics.
Physical Review B.
2012
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Co3O4-Co2ZnO4 spinels: The case for a solid solution.
Journal of Solid State Chemistry.
143-149.
2012
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Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures.
Advanced Functional Materials.
1425-1435.
2012
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Ab initio theory of phase stability and structural selectivity in Fe-Pd alloys.
Physical Review B.
2012
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Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2.
Physical Review Letters.
2012
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Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies.
Physical Review B.
2012
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Cation off-stoichiometry leads to high p-type conductivity and enhanced transparency in Co2ZnO4 and Co2NiO4 thin films.
Physical Review B: Condensed Matter and Materials Physics.
2012
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Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials.
Physical Review Letters.
2012
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Extracting E versus (k)over-right-arrow effective band structure from supercell calculations on alloys and impurities.
Physical Review B: Condensed Matter and Materials Physics.
2012
-
Genomic Design of Strong Direct-Gap Optical Transition in Si/Ge Core/Multishell Nanowires.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
984-991.
2012
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Band-structure, optical properties, and defect physics of the photovoltaic semiconductor SnS.
Applied Physics Letters.
2012
-
Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors.
Physical Review Letters.
2012
-
Surface Origin of High Conductivities in Undoped In2O3 Thin Films.
Physical Review Letters.
2012
-
Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4.
Journal of the American Ceramic Society.
269-274.
2012
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Geometry of epitaxial GaAs/(Al,Ga)As quantum dots as seen by excitonic spectroscopy.
Physical Review B: Condensed Matter and Materials Physics.
2011
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Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides.
Advanced Functional Materials.
4493-4501.
2011
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Inverse design approach to hole doping in ternary oxides: Enhancing p-type conductivity in cobalt oxide spinels.
Physical Review B: Condensed Matter and Materials Physics.
2011
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Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu3VO4 and Ag3VO4 as a case study.
Physical Review B: Condensed Matter and Materials Physics.
2011
-
Iron Chalcogenide Photovoltaic Absorbers.
Advanced Energy Materials.
748-753.
2011
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Localized interface states in coherent isovalent semiconductor heterojunctions (vol 84, 125315, 2011).
Physical Review B: Condensed Matter and Materials Physics.
2011
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Localized interface states in coherent isovalent semiconductor heterojunctions.
Physical Review B: Condensed Matter and Materials Physics.
2011
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Absence of intrinsic spin splitting in one-dimensional quantum wires of tetrahedral semiconductors.
Physical Review B.
2011
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Asymmetric cation nonstoichiometry in spinels: Site occupancy in Co2ZnO4 and Rh2ZnO4.
Physical Review B: Condensed Matter and Materials Physics.
2011
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Universal Electrostatic Origin of Cation Ordering in A2BO4 Spinel Oxides.
Journal of the American Chemical Society.
11649-11654.
2011
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Excitons and excitonic fine structures in Si nanowires: Prediction of an electronic state crossover with diameter changes.
Physical Review B.
2011
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Excitons and excitonic fine structures in Si nanowires: Prediction of an electronic state crossover with diameter changes.
Physical Review B: Condensed Matter and Materials Physics.
2011
-
False-positive and false-negative assignments of topological insulators in density functional theory and hybrids.
Physical Review B.
2011
-
Matrix-embedded silicon quantum dots for photovoltaic applications: a theoretical study of critical factors.
Energy and Environmental Science.
2546-2557.
2011
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Comment on "Intrinsic n-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO".
Physical Review Letters.
2011
-
Design Principles and Coupling Mechanisms in the 2D Quantum Well Topological Insulator HgTe/CdTe (vol 105, 176805, 2010).
Physical Review Letters.
2011
-
LEARNING TO PREDICT PHYSICAL PROPERTIES USING SUMS OF SEPARABLE FUNCTIONS.
SIAM Journal on Scientific Computing.
3381-3401.
2011
-
Global space-group optimization problem: Finding the stablest crystal structure without constraints (vol 75, 104113, 2007).
Physical Review B: Condensed Matter and Materials Physics.
2010
-
Structure prediction and targeted synthesis: A new NanN2 diazenide crystalline structure.
Journal of Chemical Physics.
2010
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Design Principles and Coupling Mechanisms in the 2D Quantum Well Topological Insulator HgTe/CdTe.
Physical Review Letters.
2010
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Wide InP Nanowires with Wurtzite/Zincblende Superlattice Segments Are Type-II whereas Narrower Nanowires Become Type-I: An Atomistic Pseudopotential Calculation.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
4055-4060.
2010
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Simple Point-Ion Electrostatic Model Explains the Cation Distribution in Spinel Oxides.
Physical Review Letters.
2010
-
Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N.
Physical Review B: Condensed Matter and Materials Physics.
2010
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Diagrammatic Separation of Different Crystal Structures of A2BX4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach.
Advanced Functional Materials.
1944-1952.
2010
-
Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in Li-Cs at High Pressures.
Physical Review Letters.
2010
-
Effective Band Structure of Random Alloys.
Physical Review Letters.
2010
-
The electronic consequences of multivalent elements in inorganic solar absorbers: Multivalency of Sn in Cu2ZnSnS4.
Applied Physics Letters.
2010
-
Generalized Koopmans density functional calculations reveal the deep acceptor state of NO in ZnO.
Physical Review B.
2010
-
Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state.
Applied Physics Letters.
2010
-
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals.
Physical Review B.
2010
-
Many-body GW calculation of the oxygen vacancy in ZnO.
Physical Review B.
2010
-
Discovery of a Novel Linear-in-k Spin Splitting for Holes in the 2D GaAs/AlAs System.
Physical Review Letters.
2010
-
Long- and short-range electron-hole exchange interaction in different types of quantum dots.
New Journal of Physics.
2009
-
Accurate prediction of defect properties in density functional supercell calculations.
Modelling and Simulation in Materials Science and Engineering.
2009
-
First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
Long-range order instead of phase separation in large lattice-mismatch isovalent AX-BX systems.
Physical Review B.
2009
-
Internal electronic structure and fine structure of multiexcitons in semiconductor quantum dots.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
II-VI oxides phase separate whereas the corresponding carbonates order: The stabilizing role of anionic groups.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
Structure of quantum dots as seen by excitonic spectroscopy versus structural characterization: Using theory to close the loop.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
Predicting stable stoichiometries of compounds via evolutionary global space-group optimization.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
Prediction of ordering and spontaneous rotation of epitaxial habits in substrate-coherent InGaN and GaAsSb.
Applied Physics Letters.
2009
-
Direct observation of the structure of band-edge biexcitons in colloidal semiconductor CdSe quantum dots.
Physical Review B.
2009
-
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors.
Physical Review B.
2009
-
Thermodynamic theory of epitaxial alloys: first-principles mixed-basis cluster expansion of (In, Ga)N alloy film.
Journal of Physics: Condensed Matter.
2009
-
Strain-induced localized states within the matrix continuum of self-assembled quantum dots.
Applied Physics Letters.
2009
-
Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides.
Physical Review Letters.
2009
-
Coexistence and coupling of zero-dimensional, two-dimensional, and continuum resonances in nanostructures.
Physical Review B.
2009
-
Direct-Bandgap InAs Quantum-Dots Have Long-Range Electron-Hole Exchange whereas Indirect Gap Si Dots Have Short-Range Exchange.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
2648-2653.
2009
-
Spectral barcoding of quantum dots: Deciphering structural motifs from the excitonic spectra.
Physical Review B.
2009
-
Origin of one-photon and two-photon optical transitions in PbSe nanocrystals.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
Nonmonotonic size dependence of the dark/bright exciton splitting in GaAs nanocrystals.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
Electronic structure, donor and acceptor transitions, and magnetism of 3d impurities in In2O3 and ZnO.
Physical Review B.
2009
-
Atomistic pseudopotential calculations of thickness-fluctuation GaAs quantum dots.
Physical Review B.
2009
-
Effect of atomic-scale randomness on the optical polarization of semiconductor quantum dots.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
Possible pitfalls in theoretical determination of ground-state crystal structures: The case of platinum nitride.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
Rules of peak multiplicity and peak alignment in multiexcitonic spectra of (In,Ga)As quantum dots.
Physical Review B: Condensed Matter and Materials Physics.
2009
-
Full-Zone Spin Splitting for Electrons and Holes in Bulk GaAs and GaSb.
Physical Review Letters.
2009
-
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs.
Physical Review B.
2008
-
Relative stability, electronic structure, and magnetism of MnN and (Ga, Mn)N alloys.
Physical Review B.
2008
-
Theoretical and experimental examination of the intermediate-band concept for strain-balanced (In,Ga)As/Ga(As,P) quantum dot solar cells.
Physical Review B.
2008
-
Highly Reduced Fine-Structure Splitting in InAs/InP Quantum Dots Offering an Efficient On-Demand Entangled 1.55-mu m Photon Emitter.
Physical Review Letters.
2008
-
Carrier Multiplication in Semiconductor Nanocrystals: Theoretical Screening of Candidate Materials Based on Band-Structure Effects.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
3174-3181.
2008
-
Using superlattice ordering to reduce the band gap of random (In,Ga)As/InP alloys to a target value via the inverse band structure approach.
Physical Review B.
2008
-
Examining Forster energy transfer for semiconductor nanocrystalline quantum dot donors and acceptors.
The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter.
13336-13341.
2008
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Identifying the minimum-energy atomic configuration on a lattice: Lamarckian twist on Darwinian evolution.
Physical Review B: Condensed Matter and Materials Physics.
2008
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Finding the lowest-energy crystal structure starting from randomly selected lattice vectors and atomic positions: first-principles evolutionary study of the Au-Pd, Cd-Pt, Al-Sc, Cu-Pd, Pd-Ti, and Ir-N binary systems.
Journal of Physics: Condensed Matter.
2008
-
Control of ferromagnetism via electron doping in In2O3:Cr.
Physical Review Letters.
2008
-
Quantum-size-induced electronic transitions in quantum dots: Indirect band-gap GaAs.
Physical Review B: Condensed Matter and Materials Physics.
2008
-
Charge self-regulation upon changing the oxidation state of transition metals in insulators.
Nature.
763-766.
2008
-
Magnetic interactions of Cr-Cr and Co-Co impurity pairs in ZnO within a band-gap corrected density functional approach.
Physical Review B: Condensed Matter and Materials Physics.
2008
-
Band-gap design of quaternary (In,Ga)(As,Sb) semiconductors via the inverse-band-structure approach.
Physical Review Letters.
2008
-
Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N.
Physical Review B.
2008
-
Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N (vol 77, art no 205201, 2008).
Physical Review B: Condensed Matter and Materials Physics.
2008
-
Excited-state relaxation in PbSe quantum dots.
Journal of Chemical Physics.
2008
-
Pseudopotential calculations of band gaps and band edges of short-period (InAs)(n)/(GaSb)(m) superlattices with different substrates, layer orientations, and interfacial bonds.
Physical Review B.
2008
-
Atomic control of conductivity versus ferromagnetism in wide-gap oxides via selective doping:: V, Nb, Ta in anatase TiO2.
Physical Review Letters.
2008
-
Intrinsic DX centers in ternary chalcopyrite semiconductors.
Physical Review Letters.
2008
-
Peculiar many-body effects revealed in the spectroscopy of highly charged quantum dots.
Nature Physics.
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Impurity clustering and ferromagnetic interactions that are not carrier induced in dilute magnetic semiconductors:: The case of Cu2OCo.
Physical Review Letters.
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Finding the atomic configuration with a required physical property in multi-atom structures.
Journal of Physics: Condensed Matter.
2007
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Strain-minimizing tetrahedral networks of semiconductor alloys.
Physical Review Letters.
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Pauli blocking versus electrostatic attenuation of optical transition intensities in charged PbSe quantum dots.
Physical Review B.
2007
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Experimental imaging and atomistic modeling of electron and hole quasiparticle wave functions in InAs/GaAs quantum dots.
Physical Review B: Condensed Matter and Materials Physics.
2007
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Calculation of near-field scanning optical images of exciton, charged-exciton, and multiexciton wave functions in self-assembled InAs/GaAs quantum dots.
Physical Review B.
2007
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Electron and hole addition energies in PbSe quantum dots.
Physical Review B: Condensed Matter and Materials Physics.
2007
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Origins of the p-type nature and cation deficiency in Cu2O and related materials.
Physical Review B: Condensed Matter and Materials Physics.
2007
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The excitonic exchange splitting and radiative lifetime in PbSe quantum dots.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
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2007
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Design rules to achieve high-T-C ferromagnetism in (Ga, Mn) As alloys.
Journal of Physics: Condensed Matter.
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Origins of the doping asymmetry in oxides:: Hole doping in NiO versus electron doping in ZnO.
Physical Review B.
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New insights on chalcopyrites from solid-state theory.
Thin Solid Films.
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Nonstoichiometry as a source of magnetism in otherwise nonmagnetic oxides:: Magnetically interacting cation vacancies and their percolation.
Physical Review B.
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Global space-group optimization problem: Finding the stablest crystal structure without constraints.
Physical Review B: Condensed Matter and Materials Physics.
2007
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Lifetime and polarization of the radiative decay of excitons, biexcitons, and trions in CdSe nanocrystal quantum dots.
Physical Review B.
2007
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Evolution of L12 ordered domains in fcc Cu3Au alloy.
Journal of Physics: Condensed Matter.
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Calculation of conduction-to-conduction and valence-to-valence transitions between bound states in (In,Ga)As/GaAs quantum dots.
Physical Review B.
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Electronic structures of (In,Ga)As/GaAs quantum dot molecules made of dots with dissimilar sizes.
Physical Review B.
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Dopability, intrinsic conductivity, and nonstoichiometry of transparent conducting oxides.
Physical Review Letters.
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Reinterpreting the Cu-Pd phase diagram based on new ground-state predictions.
Journal of Physics: Condensed Matter.
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Fine structure of negatively and positively charged excitons in semiconductor quantum dots: Electron-hole asymmetry.
Physical Review Letters.
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The peculiar electronic structure of PbSe quantum dots.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
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Enhancement of interactions between magnetic ions in semiconductors due to declustering.
Physical Review B: Condensed Matter and Materials Physics.
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Light- and bias-induced metastabilities in Cu(In,Ga)Se2 based solar cells caused by the (VSe-VCu) vacancy complex.
Journal of Applied Physics.
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Excitonic exchange effects on the radiative decay time of monoexcitons and biexcitons in quantum dots.
Physical Review B: Condensed Matter and Materials Physics.
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Impact ionization can explain carrier multiplication in PbSe quantum dots.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
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Nitrogen-induced perturbation of the valence band states in GaP1-xNx alloys.
Physical Review B.
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Carrier relaxation mechanisms in self-assembled (In,Ga)As/GaAs quantum dots: Efficient P -> S Auger relaxation of electrons.
Physical Review B.
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Effects of linear and nonlinear piezoelectricity on the electronic properties of InAs/GaAs quantum dots.
Physical Review B: Condensed Matter and Materials Physics.
2006
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First-principles combinatorial design of transition temperatures in multicomponent systems: The case of Mn in GaAs.
Physical Review Letters.
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Searching for alloy configurations with target physical properties: Impurity design via a genetic algorithm inverse band structure approach.
Physical Review Letters.
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Exploring the configurational space of binary alloys: Different sampling for different cell shapes.
Physical Review B.
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Nominally forbidden transitions in the interband optical spectrum of quantum dots.
Physical Review B.
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On microscopic compositional and electrostatic properties of grain boundaries in polycrystalline CuIn1-xGaxSe2.
Journal of Vacuum Science and Technology Part B: Nanotechnology and Microelectronics.
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Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion.
Physical Review B.
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Structural stability of (Ga,Mn)As from first principles: Random alloys, ordered compounds, and superlattices.
Physical Review B: Condensed Matter and Materials Physics.
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Importance of second-order piezoelectric effects in zinc-blende semiconductors.
Physical Review Letters.
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Confinement-induced versus correlation-induced electron localization and wave function entanglement in semiconductor nano dumbbells.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
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Physica E: Low-Dimensional Systems and Nanostructures.
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Magnetism without magnetic ions:: Percolation, exchange, and formation energies of magnetism-promoting intrinsic defects in CaO.
Physical Review Letters.
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Multiple charging of InAs/GaAs quantum dots by electrons or holes: Addition energies and ground-state configurations.
Physical Review B: Condensed Matter and Materials Physics.
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Electronic phase diagrams of carriers in self-assembled quantum dots: Violation of Hund's rule and the Aufbau principle for holes.
Physical Review Letters.
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Excitons, biexcitons, and trions in self-assembled (In,Ga)As/GaAs quantum dots: Recombination energies, polarization, and radiative lifetimes versus dot height.
Physical Review B.
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Practical rules for orbital-controlled ferromagnetism of 3d impurities in semiconductors.
Journal of Applied Physics.
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Temperature dependence of excitonic radiative decay in CdSe quantum dots: The role of surface hole traps.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
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Compositionally induced valence-band offset at the grain boundary of polycrystalline chalcopyrites creates a hole barrier.
Applied Physics Letters.
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Singlet-triplet splitting, correlation, and entanglement of two electrons in quantum dot molecules.
Physical Review B.
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Electric field control and optical signature of entanglement in quantum dot molecules.
Physical Review B.
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Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys.
Physical Review B.
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Dependence of the electronic structure of self-assembled (In,Ga)As/GaAs quantum dots on height and composition.
Journal of Applied Physics.
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Evolution of the band-gap and band-edge energies of the lattice-matched GaInAsSb/GaSb and GaInAsSb/InAs alloys as a function of composition.
Journal of Applied Physics.
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Physical Review B.
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n-type doping of CuInSe2 and CuGaSe2 -: art. no. 035211.
Physical Review B.
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Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors.
Physical Review B.
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Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations.
Physical Review B.
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Physical Review B: Condensed Matter and Materials Physics.
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Nature Materials.
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Applied Physics Letters.
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Direct observation of copper depletion and potential changes at copper indium gallium diselenide grain boundaries.
Applied Physics Letters.
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Physical Review B.
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Physical Review B: Condensed Matter and Materials Physics.
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Applied Physics Letters.
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Prediction of an excitonic ground state in InAs/InSb quantum dots.
Physical Review Letters.
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Applied Physics Letters.
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Physical Review B.
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Unusual directional dependence of exchange energies in GaAs diluted with Mn: Is the RKKY description relevant?.
Physical Review Letters.
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Physical Review Letters.
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Applied Physics Letters.
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Anisotropy of interband transitions in InAs quantum wires: An atomistic theory.
Physical Review B: Condensed Matter and Materials Physics.
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Mixed-basis cluster expansion for thermodynamics of bcc alloys.
Physical Review B.
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Penetration of electronic perturbations of dilute nitrogen impurities deep into the conduction band of GaP1-xNx.
Physical Review B.
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Theory of excitonic spectra and entanglement engineering in dot molecules.
Physical Review Letters.
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Comparison of predicted ferromagnetic tendencies of Mn substituting the Ga site in III-V's and in I-III-VI2 chalcopyrite semiconductors.
Applied Physics Letters.
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Direct carrier multiplication due to inverse Auger scattering in CdSe quantum dots.
Applied Physics Letters.
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Type I to type II transition at the interface between random and ordered domains of AlxGa1-xN alloys.
Applied Physics Letters.
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Efficient inverse Auger recombination at threshold in CdSe nanocrystals.
Nano Letters: a journal dedicated to nanoscience and nanotechnology.
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Electronic structure and ferromagnetism of Mn-substituted CuAlS2, CuGaS2, CuInS2, CuGaSe2, and CuGaTe2 -: art. no. 104422.
Physical Review B.
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First-principles investigation of the assumptions underlying model-Hamiltonian approaches to ferromagnetism of 3d impurities in III-V semiconductors -: art. no. 115211.
Physical Review B.
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Theory of excitons, charged excitons, exciton fine-structure and entangled excitons in self-assembled semiconductor quantum dots.
Physica E: Low-Dimensional Systems and Nanostructures.
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Site preference for Mn substitution in spintronic CuMIIIX2VI chalcopyrite semiconductors -: art. no. 075208.
Physical Review B.
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Structural complexity in binary bcc ground states: The case of bcc Mo-Ta.
Physical Review B.
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Physical Review Letters.
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Anomalous grain boundary physics in polycrystalline CuInSe2:: The existence of a hole barrier -: art. no. 266401.
Physical Review Letters.
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Ordering tendencies in octahedral MgO-ZnO alloys.
Physical Review B: Condensed Matter and Materials Physics.
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Predicting interband transition energies for InAs/GaSb superlattices using the empirical pseudopotential method.
Physical Review B: Condensed Matter and Materials Physics.
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Dilute nonisovalent (II-VI)-(III-V) semiconductor alloys: Monodoping, codoping, and cluster doping in ZnSe-GaAs.
Physical Review B: Condensed Matter and Materials Physics.
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Applied Physics Letters.
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Journal of Physics and Chemistry of Solids.
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Nano Letters: a journal dedicated to nanoscience and nanotechnology.
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s-d coupling in zinc-blende semiconductors -: art. no. 073205.
Physical Review B: Condensed Matter and Materials Physics.
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Compositional and size-dependent spectroscopic shifts in charged self-assembled InxGa1-xAs/GaAs quantum dots -: art. no. 073309.
Physical Review B: Condensed Matter and Materials Physics.
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Ferromagnetism in Mn-doped GaAs due to substitutional-interstitial complexes.
Physical Review B.
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n-type doping and passivation of CuInSe2 and CuGaSe2 by hydrogen.
Physical Review B.
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Physical Review Letters.
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Physical Review B: Condensed Matter and Materials Physics.
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Cluster-doping approach for wide-gap semiconductors: the case of p-type ZnO..
Physical Review Letters.
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Physical Review Letters.
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Pseudopotential calculation of the excitonic fine structure of million-atom self-assembled In1-xGaxAs/GaAs quantum dots -: art. no. 161306.
Physical Review B: Condensed Matter and Materials Physics.
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Why are the 3d-5d compounds CuAu and NiPt stable, whereas the 3d-4d compounds CuAg and NiPd are not -: art. no. 092103.
Physical Review B: Condensed Matter and Materials Physics.
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Physical Review Letters.
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Obtaining Ising-like expansions for binary alloys from first principles.
Modelling and Simulation in Materials Science and Engineering.
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Semiconductor Science and Technology.
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Negative band gap bowing in epitaxial InAs/GaAs alloys and predicted band offsets of the strained binaries and alloys on various substrates.
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Physical Review Letters.
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Applied Physics Letters.
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Europhysics Letters: a letters journal exploring the frontiers of physics.
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Physical Review B: Condensed Matter and Materials Physics.
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Physical Review B: Condensed Matter and Materials Physics.
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Physical Review B: Condensed Matter and Materials Physics.
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Predicting the size- and temperature-dependent shapes of precipitates in Al-Zn alloys.
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Prediction of Li intercalation and battery voltages in layered vs. cubic LixCoO2.
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Calculated natural band offsets of all II-VI and Ill-V semiconductors: Chemical trends and the role of cation d orbitals.
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Defect physics of the CuInSe2 chalcopyrite semiconductor.
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Fingerprints of CuPt ordering in III-V semiconductor alloys: Valence-band splittings, band-gap reduction, and x-ray structure factors.
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First-principles theory of the evolution of vibrational properties with long-range order in GaInP2.
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A phenomenological model for systematization and prediction of doping limits in II-VI and I-III-VI2 compounds.
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Comparison of two methods for describing the strain profiles in quantum dots.
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Effects of anharmonic strain on the phase stability of epitaxial films and superlattices: Applications to noble metals.
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Effects of atomic short-range order on the electronic and optical properties of GaAsN, GaInN, and GaInAs alloys.
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Evaluating and improving the cluster variation method entropy functional for Ising alloys.
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Prediction of a strain-induced conduction-band minimum in embedded quantum dots.
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Magnitude and size scaling of intervalley coupling in semiconductor alloys and superlattices.
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Point-ion versus density functional calculations of electric field gradients in ordered GaInP2.
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Chemical trends in band offsets of Zn- and Mn-based II-VI superlattices: d-level pinning and offset compression.
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Pseudopotential calculations of nanoscale CdSe quantum dots.
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QUANTUM-CONFINEMENT-INDUCED GAMMA-]U-CHI TRANSITION IN GAAS/ALGAAS QUANTUM FILMS, WIRES, AND DOTS.
Physical Review B (Condensed Matter).
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Atomic short-range order and alloy ordering tendency in the Ag-Au system.
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ELECTRONIC CHARGE-DISTRIBUTION IN CRYSTALLINE GERMANIUM.
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LOCAL-DENSITY-DERIVED SEMIEMPIRICAL PSEUDOPOTENTIALS.
Physical Review B.
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THEORY OF REFLECTANCE-DIFFERENCE SPECTROSCOPY IN ORDERED III-V SEMICONDUCTOR ALLOYS.
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ATOMIC-SCALE STRUCTURE OF DISORDERED GA1-XINXP ALLOYS.
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ELECTRONIC-STRUCTURE OF INTENTIONALLY DISORDERED ALGS/GAAS SUPERLATTICES.
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STRUCTURE AND FORMATION ENERGY OF STEPS ON THE GAAS(001)-2X4 SURFACE.
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Ordering tendencies in Pd-Pt, Rh-Pt, and Ag-Au alloys.
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COMPARISON OF 2 CLUSTER-EXPANSION METHODS FOR THE ENERGETICS OF PD-V ALLOYS.
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PRESSURE-DEPENDENCE OF THE BAND-GAPS IN SI QUANTUM WIRES.
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OPTICAL-PROPERTIES OF ZINCBLENDE SEMICONDUCTOR ALLOYS - EFFECTS OF EPITAXIAL STRAIN AND ATOMIC ORDERING.
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PREDICTION AND OBSERVATION OF II-VI-CUINSE2 HETEROJUNCTION BAND OFFSETS.
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OPTICAL ANISOTROPY AND SPIN POLARIZATION IN ORDERED GALNP.
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ELECTRONIC-STRUCTURE PSEUDOPOTENTIAL CALCULATIONS OF LARGE (APPROXIMATE-TO-1000 ATOMS) SI QUANTUM DOTS.
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STRAIN EFFECTS ON THE SPECTRA OF SPONTANEOUSLY ORDERED GAXIN1-XP.
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STRUCTURAL INSTABILITY IN ZINC-BLENDE SEMICONDUCTORS.
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PREDICTION OF UNUSUAL ELECTRONIC-PROPERTIES OF SI QUANTUM FILMS.
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THEORY OF BONDING CHARGE-DENSITY IN BETA' NIAL.
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THE ELECTRONIC CHARGE-DISTRIBUTION IN CRYSTALLINE SILICON - COMPARISON OF ABINITIO THEORY AND EXPERIMENT.
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PREDICTIONS AND SYSTEMATIZATIONS OF THE ZINCBLENDE WURTZITE STRUCTURAL ENERGIES IN BINARY OCTET COMPOUNDS.
Physical Review B (Condensed Matter).
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Physical Review B (Condensed Matter).
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1991
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1ST-PRINCIPLES STUDY OF INTERVALLEY MIXING - ULTRATHIN GAAS-GAP SUPERLATTICES.
Physical Review B (Condensed Matter).
8962-8989.
1991
-
LONG-RANGE ORDER IN BINARY LATE-TRANSITION-METAL ALLOYS.
Physical Review Letters.
1753-1756.
1991
-
SUPERLATTICE ENERGETICS AND ALLOY THERMODYNAMICS OF GAAS/GE.
Solid State Communications.
249-255.
1991
-
STABILITY, ELECTRONIC-STRUCTURE, AND PHASE-DIAGRAMS OF NOVEL INTER-SEMICONDUCTOR COMPOUNDS.
International Journal of High Performance Computing Applications.
34-56.
1991
-
DISORDER EFFECTS ON THE DENSITY OF STATES OF THE II-VI SEMICONDUCTOR ALLOYS HG0.5CD0.5TE, CD0.5ZN0.5TE, AND HG0.5ZN0.5TE.
Physical Review B (Condensed Matter).
1662-1677.
1991
-
PREDICTING STRUCTURAL ENERGIES OF ATOMIC LATTICES.
Physical Review B (Condensed Matter).
1593-1597.
1991
-
THERMODYNAMIC INSTABILITY OF ORDERED (001) ALGAAS2 IN BULK FORM.
Physical Review B (Condensed Matter).
1584-1592.
1991
-
GROUND-STATE STRUCTURES AND THE RANDOM-STATE ENERGY OF THE MADELUNG LATTICE.
Physical Review B: Condensed Matter and Materials Physics.
11388-11391.
1990
-
INSTABILITY OF DIATOMIC DEUTERIUM IN FCC PALLADIUM.
Journal of Fusion Energy.
367-370.
1990
-
ELECTRONIC-PROPERTIES OF RANDOM ALLOYS - SPECIAL QUASIRANDOM STRUCTURES.
Physical Review B: Condensed Matter and Materials Physics.
9622-9649.
1990
-
PREDICTION OF DIRECT BAND-GAPS IN MONOLAYER (001) AND (111) GAAS/GAP SUPERLATTICES.
Applied Physics Letters.
1031-1033.
1990
-
ELECTRONIC-STRUCTURE OF RANDOM AL0.5GA0.5AS ALLOYS - TEST OF THE SPECIAL-QUASIRANDOM-STRUCTURES DESCRIPTION.
Physical Review B (Condensed Matter).
3757-3760.
1990
-
STABILITY AND BAND OFFSETS OF HETEROVALENT SUPERLATTICES - SI/GAP, GE/GAAS, AND SI/GAAS.
Physical Review B (Condensed Matter).
3213-3216.
1990
-
SPECIAL QUASIRANDOM STRUCTURES.
Physical Review Letters.
353-356.
1990
-
1ST-PRINCIPLES CALCULATION OF TEMPERATURE-COMPOSITION PHASE-DIAGRAMS OF SEMICONDUCTOR ALLOYS.
Physical Review B (Condensed Matter).
8240-8269.
1990
-
ORDERING IN SEMICONDUCTOR ALLOYS.
Applied Physics Letters.
731-733.
1990
-
ABSENCE OF VOLUME METASTABILITY IN BCC COPPER.
Physical Review B (Condensed Matter).
2699-2703.
1990
-
BAND-GAP NARROWING IN ORDERED AND DISORDERED SEMICONDUCTOR ALLOYS.
Applied Physics Letters.
662-664.
1990
-
STABILITY OF ATOMIC AND DIATOMIC HYDROGEN IN FCC PALLADIUM.
Solid State Communications.
327-330.
1990
-
STABILITY OF COHERENTLY STRAINED SEMICONDUCTOR SUPERLATTICES.
Physical Review Letters.
36-39.
1990
-
ELECTRONIC-STRUCTURE OF ULTRATHIN SINGEN STRAINED SUPERLATTICES - THE POSSIBILITY OF DIRECT BAND-GAPS.
Thin Solid Films.
33-48.
1989
-
STRUCTURAL PHENOMENA IN COHERENT EPITAXIAL SOLIDS.
Journal of Crystal Growth.
1-17.
1989
-
1ST-PRINCIPLES CALCULATION OF ALLOY PHASE-DIAGRAMS - THE RENORMALIZED-INTERACTION APPROACH.
Physical Review B.
3197-3231.
1989
-
EPITAXIAL EFFECTS ON COHERENT PHASE-DIAGRAMS OF ALLOYS.
Physical Review B.
4062-4089.
1989
-
1ST-PRINCIPLES CALCULATION OF THE FORMATION ENERGIES OF ORDERED AND DISORDERED PHASES OF ALAS-GAAS.
Physical Review B (Condensed Matter).
1642-1646.
1989
-
ELECTRONIC-STRUCTURE OF [110] SI-GE THIN-LAYER SUPERLATTICES.
Applied Physics Letters.
2435-2437.
1989
-
BONDING CHARGE-DENSITY IN GAAS.
Physical Review Letters.
2328-2328.
1989
-
NEGATIVE SPIN-ORBIT BOWING IN SEMICONDUCTOR ALLOYS.
Physical Review B (Condensed Matter).
6279-6282.
1989
-
ELECTRONIC-STRUCTURE AND OPTICAL-PROPERTIES OF SI-GE SUPERLATTICES - COMMENT.
Physical Review Letters.
975-975.
1989
-
BAND-GAPS AND SPIN-ORBIT-SPLITTING OF ORDERED AND DISORDERED ALXGA1-XAS AND GAASXSB1-X ALLOYS.
Physical Review B: Condensed Matter and Materials Physics.
3279-3304.
1989
-
COMPOSITION PINNING IN EPITAXIAL ALLOYS.
Physical Review B (Condensed Matter).
12756-12759.
1988
-
CORRECTION.
Physical Review B (Condensed Matter).
12694-12694.
1988
-
(111) ORIENTED (GAAS)N(ALAS)N SUPERLATTICES ARE DIRECT BAND-GAP MATERIALS FOR ALL NS.
Applied Physics Letters.
2077-2079.
1988
-
EPITAXY-INDUCED STRUCTURAL PHASE-TRANSFORMATIONS.
Physical Review B (Condensed Matter).
10124-10127.
1988
-
EPITAXIAL EFFECTS ON COHERENT PHASE-DIAGRAMS OF ALLOYS.
Physical Review Letters.
1501-1504.
1988
-
THERMODYNAMIC STABILITY OF (ALAS)N(GAAS)N SUPERLATTICES AND THE RANDOM AL0.5GA0.5AS ALLOY.
Physical Review Letters.
1505-1508.
1988
-
ORDERING OF ISOVALENT INTERSEMICONDUCTOR ALLOYS.
Physical Review B (Condensed Matter).
6338-6341.
1988
-
A NOVEL VIEWPOINT ON THE CU-AU PHASE-DIAGRAM - THE INTERPLAY BETWEEN FIXED ISING ENERGIES AND ELASTIC EFFECTS.
Acta Metallurgica.
2239-2248.
1988
-
ELECTRONIC-STRUCTURE AND STABILITY OF II-VI SEMICONDUCTORS AND THEIR ALLOYS - THE ROLE OF METAL D-BANDS.
Journal of Vacuum Science and Technology Part A: International Journal Devoted to Vacuum, Surfaces, and Films .
2597-2611.
1988
-
CHEMICAL AND ELASTIC EFFECTS ON ISOSTRUCTURAL PHASE-DIAGRAMS - THE EPSILON-G APPROACH.
Physical Review B: Condensed Matter and Materials Physics.
10547-10570.
1988
-
ELECTRONIC-STRUCTURE OF ULTRATHIN (GAAS)N (ALAS)N [001] SUPERLATTICES AND THE GA0.5AL0.5AS ALLOY.
Journal of Applied Physics.
5794-5804.
1988
-
ROLE OF METAL D-STATES IN II-VI SEMICONDUCTORS.
Physical Review B.
8958-8981.
1988
-
ORDERED-VACANCY-COMPOUND SEMICONDUCTORS - PSEUDOCUBIC CDIN2SE4.
Physical Review B (Condensed Matter).
6835-6856.
1988
-
STRUCTURAL AND ELECTRONIC-PROPERTIES OF EPITAXIAL THIN-LAYER SIN GEN SUPERLATTICES.
Physical Review B: Condensed Matter and Materials Physics.
6893-6907.
1988
-
STABILITY OF BULK AND PSEUDOMORPHIC EPITAXIAL SEMICONDUCTORS AND THEIR ALLOYS.
Physical Review B (Condensed Matter).
3008-3024.
1988
-
ORDERING-INDUCED CHANGES IN THE OPTICAL-SPECTRA OF SEMICONDUCTOR ALLOYS.
Applied Physics Letters.
311-313.
1988
-
STABILITY AND ELECTRONIC-STRUCTURE OF ULTRATHIN [001] (GAAS)M(ALAS)M SUPERLATTICES.
Physical Review B (Condensed Matter).
1342-1363.
1988
-
Stability and electronic structure of ultrathin..
Physical Review B (Condensed Matter).
1342-1363.
1988
- ELECTRONIC-STRUCTURE OF II-VI COMPOUNDS AND THEIR ALLOYS - ROLE OF CATION D-BANDS. Journal of Crystal Growth. 1-7. 1988
-
COMMON-ANION RULE AND ITS LIMITS - PHOTOEMISSION-STUDIES OF CUINXGA1-XSE2-GE AND CUXAG1-XINSE2-GE INTERFACES.
Physical Review B (Condensed Matter).
9388-9391.
1987
-
1ST-PRINCIPLES CALCULATIONS OF THE PHASE-DIAGRAMS OF NOBLE-METALS - CU-AU, CU-AG, AND AG-AU.
Physical Review B: Condensed Matter and Materials Physics.
4163-4185.
1987
-
NEW OPTICAL-TRANSITIONS IN STRAINED SI-GE SUPERLATTICES.
Physical Review B (Condensed Matter).
4547-4550.
1987
-
COMMENT ON ATOMIC-STRUCTURE AND ORDERING IN SEMICONDUCTOR ALLOYS - REPLY.
Physical Review B (Condensed Matter).
2902-2905.
1987
-
ELECTRONIC-STRUCTURE OF ZNS, ZNSE, ZNTE, AND THEIR PSEUDOBINARY ALLOYS.
Physical Review B.
3199-3228.
1987
-
ROLE OF D-ORBITALS IN VALENCE-BAND OFFSETS OF COMMON-ANION SEMICONDUCTORS.
Physical Review Letters.
144-147.
1987
-
CALCULATION OF THE VALENCE BAND OFFSETS OF COMMON-ANION SEMICONDUCTOR HETEROJUNCTIONS FROM CORE LEVELS - THE ROLE OF CATION D ORBITALS.
Journal of Vacuum Science and Technology Part B: Nanotechnology and Microelectronics.
1239-1245.
1987
-
EFFECT OF CHEMICAL AND ELASTIC INTERACTIONS ON THE PHASE-DIAGRAMS OF ISOSTRUCTURAL SOLIDS.
Physical Review B (Condensed Matter).
6475-6478.
1987
-
THERMODYNAMIC INSTABILITY OF ULTRATHIN SEMICONDUCTOR SUPERLATTICES - THE (001) (GAAS)1(ALAS)1 STRUCTURE.
Physical Review Letters.
1123-1126.
1987
-
ELECTRONIC-STRUCTURE OF M3ISB-TYPE FILLED TETRAHEDRAL SEMICONDUCTORS.
Physical Review B: Condensed Matter and Materials Physics.
3952-3961.
1987
-
TOTAL-ENERGY AND BAND-STRUCTURE CALCULATIONS FOR THE SEMIMAGNETIC CD1-XMNXTE SEMICONDUCTOR ALLOY AND ITS BINARY CONSTITUENTS.
Physical Review B (Condensed Matter).
2340-2365.
1987
-
ORDER-DISORDER TRANSFORMATION IN TERNARY TETRAHEDRAL SEMICONDUCTORS.
Applied Physics Letters.
164-166.
1987
-
1ST-PRINCIPLES CALCULATION OF SEMICONDUCTOR-ALLOY PHASE-DIAGRAMS.
Physical Review Letters.
49-52.
1987
- STABILITY AND ELECTRONIC-STRUCTURE OF ULTRATHIN SUPERLATTICES AND ALLOYS. Acta Polytechnica Scandinavica Electrical Engineering El. 151-191. 1987
-
METASTABLE IMPURITIES IN SEMICONDUCTORS - SI-MG AND SI-BE.
Physical Review B: Condensed Matter and Materials Physics.
7451-7454.
1986
-
OPTICAL BOWING IN ZINC CHALCOGENIDE SEMICONDUCTOR ALLOYS.
Physical Review B (Condensed Matter).
5992-5995.
1986
-
STRUCTURAL STABILITY AND SELECTIVITY OF THIN EPITAXIAL SEMICONDUCTORS.
Applied Physics Letters.
782-784.
1986
-
ELECTRONIC-STRUCTURE OF GENERIC SEMICONDUCTORS - ANTIFLUORITE SILICIDE AND III-V-COMPOUNDS.
Physical Review B (Condensed Matter).
4105-4120.
1986
-
Ordering and decomposition in semiconductor alloys.
Journal of Materials Research.
523-526.
1986
-
ALLOY-STABILIZED SEMICONDUCTING AND MAGNETIC ZINCBLENDE PHASE OF MNTE.
Physical Review Letters.
2391-2394.
1986
-
STABILITY OF ORDERED BULK AND EPITAXIAL SEMICONDUCTOR ALLOYS.
Physical Review Letters.
1400-1403.
1986
-
PREDICTION OF A LOW-SPIN GROUND-STATE IN THE GAAS-V2+ IMPURITY SYSTEM.
Physical Review B (Condensed Matter).
2961-2964.
1986
-
ELECTRONIC-STRUCTURE AND PHASE-STABILITY OF LIZNAS - A 1/2 IONIC AND 1/2 COVALENT TETRAHEDRAL SEMICONDUCTOR.
Physical Review Letters.
528-531.
1986
-
MAGNETIC-PROPERTIES OF INTERSTITIAL 3D IMPURITIES IN SILICON.
Journal of Magnetism and Magnetic Materials.
1036-1038.
1986
-
A NEW METHOD FOR DIAGONALIZING LARGE MATRICES.
Journal of Physics A: Mathematical and Theoretical.
1343-1359.
1985
-
ATOMIC-STRUCTURE AND ORDERING IN SEMICONDUCTOR ALLOYS.
Physical Review B (Condensed Matter).
2561-2564.
1985
-
CALCULATION OF THE SPIN-POLARIZED ELECTRONIC-STRUCTURE OF AN INTERSTITIAL IRON IMPURITY IN SILICON.
Physical Review B (Condensed Matter).
7877-7899.
1985
-
CHEMICAL TRENDS IN GROUND-STATE AND EXCITED-STATE PROPERTIES OF INTERSTITIAL 3D IMPURITIES IN SILICON.
Physical Review B (Condensed Matter).
8317-8320.
1985
-
COMPOSITION-DEPENDENCE OF DEEP IMPURITY LEVELS IN ALLOYS.
Physical Review Letters.
849-849.
1985
-
ELECTRONIC-STRUCTURE OF COPPER, SILVER, AND GOLD IMPURITIES IN SILICON.
Physical Review B: Condensed Matter and Materials Physics.
934-954.
1985
-
ELECTRONIC-STRUCTURE OF FILLED TETRAHEDRAL SEMICONDUCTORS.
Physical Review B (Condensed Matter).
2570-2573.
1985
-
ELECTRONIC-STRUCTURE OF LIZNN - INTERSTITIAL INSERTION RULE.
Physical Review B (Condensed Matter).
1386-1389.
1985
-
ELECTRONIC-STRUCTURE OF TRANSITION-ATOM IMPURITIES IN GAP.
Physical Review B (Condensed Matter).
3729-3759.
1985
-
EXCHANGE-CORRELATION INDUCED NEGATIVE EFFECTIVE-U.
Physical Review Letters.
1618-1621.
1985
-
STRUCTURAL AND CHEMICAL-CHANGES IN BINARY VERSUS TERNARY TETRAHEDRAL SEMICONDUCTORS.
Physical Review B (Condensed Matter).
2689-2692.
1985
-
STRUCTURAL STABILITY OF CRYSTALLINE COMPOUNDS.
Physical Review Letters.
260-260.
1985
- TERNARY SEMICONDUCTORS AND ORDERED PSEUDOBINARY ALLOYS - ELECTRONIC-STRUCTURE AND PREDICTIONS OF NEW MATERIALS. International Journal of Quantum Chemistry. 629-653. 1985
-
A UNIVERSAL TREND IN THE BINDING-ENERGIES OF DEEP IMPURITIES IN SEMICONDUCTORS.
Applied Physics Letters.
671-673.
1984
-
BOND LENGTHS AROUND ISOVALENT IMPURITIES AND IN SEMICONDUCTOR SOLID-SOLUTIONS.
Physical Review B: Condensed Matter and Materials Physics.
6217-6220.
1984
-
BREATHING-MODE RELAXATION AROUND TETRAHEDRAL INTERSTITIAL 3D IMPURITIES IN SILICON.
Physical Review B (Condensed Matter).
1102-1105.
1984
-
ELECTRONIC-STRUCTURE OF THE TERNARY PNICTIDE SEMICONDUCTORS ZNSIP2, ZNGEP2, ZNSNP2, ZNSIAS2, AND MGSIP2.
Physical Review B (Condensed Matter).
741-756.
1984
-
INTERSTITIAL TRANSITION ATOM IMPURITIES IN SILICON - ELECTRONIC-STRUCTURE AND LATTICE-RELAXATION.
Journal of Physics. C. Solid State Physics.
6047-6062.
1984
-
LOCALIZATION AND MAGNETISM OF AN INTERSTITIAL IRON IMPURITY IN SILICON.
Physical Review Letters.
1256-1259.
1984
-
MANY-ELECTRON MULTIPLET EFFECTS IN THE OPTICAL-SPECTRA OF NIO, COO AND MNO.
Solid State Communications.
265-269.
1984
-
MANY-ELECTRON MULTIPLET EFFECTS IN THE SPECTRA OF 3D IMPURITIES IN HETEROPOLAR SEMICONDUCTORS.
Physical Review B (Condensed Matter).
3430-3455.
1984
-
SEPARATION OF ONE-ELECTRON AND MANY-ELECTRON EFFECTS IN THE EXCITATION-SPECTRA OF 3D IMPURITIES IN SEMICONDUCTORS.
Physical Review B (Condensed Matter).
5999-6002.
1984
-
THEORY OF THE BAND-GAP ANOMALY IN ABC2 CHALCOPYRITE SEMICONDUCTORS.
Physical Review B.
1882-1906.
1984
-
ANION DISPLACEMENTS AND THE BAND-GAP ANOMALY IN TERNARY ABC2 CHALCOPYRITE SEMICONDUCTORS.
Physical Review B (Condensed Matter).
5176-5179.
1983
-
APPLICABILITY OF THE LOCAL-DENSITY THEORY TO INTERSTITIAL TRANSITION-METAL IMPURITIES IN SILICON.
Physical Review B (Condensed Matter).
3628-3631.
1983
-
ELECTRONIC-STRUCTURE OF SUBSTITUTIONAL 3D TRANSITION ATOM IMPURITIES IN SILICON.
Physica A: Statistical Mechanics and its Applications.
185-187.
1983
-
ELECTRONIC-STRUCTURE OF SUBSTITUTIONAL CHALCOGEN IMPURITIES IN SILICON.
Physical Review B.
4909-4923.
1983
-
ELECTRONIC-STRUCTURE OF THE TERNARY CHALCOPYRITE SEMICONDUCTORS CUA1S2, CUGAS2, CUINS2, CUA1SE2, CUGASE2, AND CUINSE2.
Physical Review B.
5822-5847.
1983
-
ELECTRONIC-STRUCTURE OF TRANSITION-ATOM IMPURITIES IN SEMICONDUCTORS - SUBSTITUTIONAL 3D IMPURITIES IN SILICON.
Physical Review B (Condensed Matter).
1191-1227.
1983
-
ONE-ELECTRON BROKEN-SYMMETRY APPROACH TO THE CORE-HOLE SPECTRA OF SEMICONDUCTORS.
Physical Review Letters.
1215-1218.
1983
-
REVERSAL IN THE ORDER OF IMPURITY BINDING-ENERGIES WITH ATOMIC ENERGIES.
Physical Review B (Condensed Matter).
1420-1423.
1983
-
SCHOTTKY-BARRIER FORMATION AND THE INITIAL METAL ATOM BONDING STATE - INP(110)-AL VS GAAS(110)-AL.
Journal of vacuum science & technology. B, Microelectronics and nanometer structures : processing, measurement, and phenomena : an official journal of the American Vacuum Society.
610-612.
1983
-
SIMULTANEOUS RELAXATION OF NUCLEAR GEOMETRIES AND ELECTRIC CHARGE-DENSITIES IN ELECTRONIC-STRUCTURE THEORIES.
Physical Review Letters.
1684-1688.
1983
-
STRUCTURAL ORIGIN OF OPTICAL BOWING IN SEMICONDUCTOR ALLOYS.
Physical Review Letters.
662-665.
1983
-
SUBSTITUTIONAL 3D IMPURITIES IN SILICON - A SELF-REGULATING SYSTEM.
Solid State Communications.
343-346.
1983
-
THE ORIGIN OF SCHOTTKY BARRIERS ON THE CLEAVAGE PLANE OF III-V-SEMICONDUCTORS - REVIEW OF SOME RECENT THEORETICAL WORK.
Thin Solid Films.
301-316.
1983
-
EVALUATION OF TIGHT-BINDING MODELS FOR DEEP DEFECT LEVELS IN SEMICONDUCTORS.
Physical Review B (Condensed Matter).
2781-2785.
1982
-
INITIAL ADSORPTION STATE FOR AL ON GAAS(110) AND ITS ROLE IN THE SCHOTTKY-BARRIER FORMATION.
Physical Review Letters.
895-898.
1982
-
NEW APPROACH FOR SOLVING THE DENSITY-FUNCTIONAL SELF-CONSISTENT-FIELD PROBLEM.
Physical Review B: Condensed Matter and Materials Physics.
3114-3137.
1982
-
PHENOMENOLOGY OF SOLID SOLUBILITIES AND ION-IMPLANTATION SITES - AN ORBITAL-RADII APPROACH.
Physical Review B (Condensed Matter).
907-922.
1982
-
QUASI-BAND CRYSTAL-FIELD METHOD FOR CALCULATING THE ELECTRONIC-STRUCTURE OF LOCALIZED DEFECTS IN SOLIDS.
Physical Review B (Condensed Matter).
846-895.
1982
-
THEORY OF SUBSTITUTIONAL AND INTERSTITIAL 3D IMPURITIES IN SILICON.
Physical Review B (Condensed Matter).
5989-5992.
1982
-
AL ON GAAS(110) INTERFACE - POSSIBILITY OF ADATOM CLUSTER FORMATION.
Physical Review B.
4372-4391.
1981
-
DENSITY-FUNCTIONAL THEORY OF THE CORRELATION-ENERGY IN ATOMS AND IONS - A SIMPLE ANALYTIC MODEL AND A CHALLENGE.
Physical Review A: Atomic, Molecular and Optical Physics.
2785-2789.
1981
-
INITIAL-STAGE OF FORMATION OF A METAL-SEMICONDUCTOR INTERFACE - AL ON GAAS(110).
Journal of Vacuum Science and Technology.
690-692.
1981
-
PHENOMENOLOGY OF THE CRYSTAL-STRUCTURES OF TRANSITION-METAL-ATOM BINARY COMPOUNDS.
Physical Review Letters.
1086-1086.
1981
-
PSEUDOPOTENTIAL AND ALL-ELECTRON ATOMIC CORE SIZE SCALES.
Journal of Chemical Physics.
4209-4211.
1981
-
QUASI BANDS IN GREENS-FUNCTION DEFECT MODELS.
Physical Review B (Condensed Matter).
5913-5931.
1981
-
SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS.
Physical Review B (Condensed Matter).
5048-5079.
1981
-
A SELF-INTERACTION CORRECTED APPROACH TO MANY-ELECTRON SYSTEMS - BEYOND THE LOCAL SPIN-DENSITY APPROXIMATION.
Solid State Communications.
933-936.
1980
-
ANALYTIC REPRESENTATION FOR 1ST-PRINCIPLES PSEUDOPOTENTIALS.
Physical Review B: Condensed Matter and Materials Physics.
1698-1708.
1980
-
GROUND-STATE PROPERTIES OF CRYSTALLINE SILICON IN A DENSITY-FUNCTIONAL PSEUDOPOTENTIAL APPROACH.
Physical Review B (Condensed Matter).
4785-4790.
1980
-
NONLOCAL PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC-PROPERTIES OF RELAXED GAAS(110) SURFACE.
Physical Review B.
959-969.
1980
-
SPIN-DEPENDENT CORRELATED ATOMIC PSEUDOPOTENTIALS.
Physical Review B (Condensed Matter).
649-662.
1980
-
STRUCTURAL STABILITY OF 495 BINARY COMPOUNDS.
Physical Review Letters.
582-586.
1980
-
SYSTEMATIZATION OF THE STABLE CRYSTAL-STRUCTURE OF ALL AB-TYPE BINARY COMPOUNDS - A PSEUDOPOTENTIAL ORBITAL-RADII APPROACH.
Physical Review B.
5839-5872.
1980
-
1ST-PRINCIPLES NONLOCAL-PSEUDOPOTENTIAL APPROACH IN THE DENSITY-FUNCTIONAL FORMALISM .2. APPLICATION TO ELECTRONIC AND STRUCTURAL-PROPERTIES OF SOLIDS.
Physical Review B (Condensed Matter).
4082-4108.
1979
-
1ST-PRINCIPLES PSEUDOPOTENTIAL IN THE LOCAL-DENSITY-FUNCTIONAL FORMALISM.
Chemical Physics.
75-90.
1979
-
CALCULATION OF THE ELECTRONIC PROPERTIES OF MO IN A 1ST-PRINCIPLES NONLOCAL-PSEUDOPOTENTIAL APPROACH.
Physical Review B (Condensed Matter).
581-593.
1979
-
CONTEMPORARY PSEUDOPOTENTIALS - SIMPLE RELIABILITY CRITERIA.
Journal of Vacuum Science and Technology.
1337-1348.
1979
-
ELECTRONIC-STRUCTURE OF 1T-VSE2.
Physical Review B (Condensed Matter).
6001-6009.
1979
-
ELECTRONIC-STRUCTURE OF CUCL.
Physical Review B (Condensed Matter).
1189-1193.
1979
-
MOMENTUM-SPACE FORMALISM FOR THE TOTAL ENERGY OF SOLIDS.
Journal of Physics. C. Solid State Physics.
4409-4422.
1979
-
RELIABILITY OF PSEUDOPOTENTIAL CHARGE-DENSITIES.
Physical Review Letters.
540-543.
1979
-
SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE BULK PROPERTIES OF MO AND W.
Physical Review B: Condensed Matter and Materials Physics.
568-582.
1979
-
SOLID-STATE APPROACH TO THE ELECTRONIC-STRUCTURE OF MOLECULES - SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF O-2.
Solid State Communications.
309-312.
1979
-
1ST PRINCIPLES HARTREE - FOCK AND LOCAL DENSITY PSEUDOPOTENTIALS.
Chemical Physics.
423-443.
1978
-
1ST-PRINCIPLES NONLOCAL-PSEUDOPOTENTIAL APPROACH IN THE DENSITY-FUNCTIONAL FORMALISM - DEVELOPMENT AND APPLICATION TO ATOMS.
Physical Review B.
5449-5472.
1978
-
1ST-PRINCIPLES THEORETICAL-STUDY ON ELECTRONIC PROPERTIES OF B32 INTERMETALLIC COMPOUND LIAL.
Physical Review B (Condensed Matter).
2582-2594.
1978
-
ABINITIO SELF-CONSISTENT STUDY OF ELECTRONIC-STRUCTURE AND PROPERTIES OF CUBIC BORON-NITRIDE.
Physical Review B: Condensed Matter and Materials Physics.
2030-2042.
1978
-
BAND-STRUCTURE AND LATTICE INSTABILITY OF TISE2.
Physical Review B (Condensed Matter).
1839-1842.
1978
-
DENSITY-FUNCTIONAL PSEUDOPOTENTIAL APPROACH TO CRYSTAL PHASE-STABILITY AND ELECTRONIC-STRUCTURE.
Physical Review Letters.
53-56.
1978
-
LOCAL-DENSITY SELF-CONSISTENT ENERGY-BAND STRUCTURE OF CUBIC CDS.
Physical Review B.
4850-4863.
1978
-
SELF-CONSISTENT LCAO CALCULATION OF ELECTRONIC PROPERTIES OF GRAPHITE .1. REGULAR GRAPHITE LATTICE.
Physical Review B: Condensed Matter and Materials Physics.
626-641.
1978
-
SELF-CONSISTENT LCAO CALCULATION OF ELECTRONIC PROPERTIES OF GRAPHITE .2. POINT VACANCY IN 2-DIMENSIONAL CRYSTAL.
Physical Review B: Condensed Matter and Materials Physics.
642-661.
1978
-
SEMI-EMPIRICAL CALCULATIONS OF GROUND-STATE PROPERTIES AND ROTATIONAL BARRIERS IN CONJUGATED ETHYLENES.
Tetrahedron: the international journal for the rapid publication of full original research papers and critical reviews in organic chemistr.
2315-2319.
1978
-
STRUCTURALLY INDUCED SEMIMETAL-TO-SEMICONDUCTOR TRANSITION IN 1T-TISE2.
Physical Review Letters.
1155-1158.
1978
-
DEFECT STATE MODEL FOR LOCALIZED EXCITATIONS IN LIF.
Physics Letters A: General Physics, Nonlinear Science, Statistical Physics, Atomic, Molecular and Cluster Physics, Plasma and Fluid Physics, Condensed Matter, Cross-disciplinary Physics, Biological Physics, Nanosciences, Quantum Physics.
456-460.
1977
-
GROUND-STATE AND EXCITED-STATE PROPERTIES OF LIF IN LOCAL-DENSITY FORMALISM.
Physical Review B: Condensed Matter and Materials Physics.
2901-2926.
1977
-
GROUND-STATE ELECTRONIC PROPERTIES OF DIAMOND IN LOCAL-DENSITY FORMALISM.
Physical Review B: Condensed Matter and Materials Physics.
5049-5065.
1977
- LOCAL DENSITY FORMALISM APPROACH TO COHESIVE PROPERTIES OF SOLIDS - DIAMOND, BN, AND LIF. International Journal of Quantum Chemistry. 539-546. 1977
-
SELF-CONSISTENT NUMERICAL-BASIS-SET LINEAR-COMBINATION-OF-ATOMIC-ORBITALS INVESTIGATION OF ELECTRONIC-STRUCTURE AND PROPERTIES OF TIS2.
Physical Review B (Condensed Matter).
906-924.
1977
-
SELF-CONSISTENT NUMERICAL-BASIS-SET LINEAR-COMBINATION-OF-ATOMIC-ORBITALS MODEL FOR STUDY OF SOLIDS IN LOCAL DENSITY FORMALISM.
Physical Review B: Condensed Matter and Materials Physics.
4716-4737.
1977
-
USE OF PSEUDOPOTENTIALS WITHIN LOCAL-DENSITY FORMALISM CALCULATIONS FOR ATOMS - SOME RESULTS FOR 1ST ROW.
Chemical Physics Letters.
367-373.
1977
-
CALCULATION OF EQUILIBRIUM CONFIGURATION AND INTERMOLECULAR FREQUENCIES OF WATER DIMERS AND HEXAGONAL ICE.
Chemical Physics.
433-440.
1976
- COMBINED FOURIER-TRANSFORM AND DISCRETE VARIATIONAL METHOD APPROACH TO SELF-CONSISTENT SOLUTION OF ELECTRONIC BAND-STRUCTURE PROBLEM WITHIN LOCAL DENSITY FORMALISM. International Journal of Quantum Chemistry. 383-403. 1976
-
OPTICAL-PROPERTIES OF HEXAGONAL BORON-NITRIDE.
Physical Review B (Condensed Matter).
5560-5573.
1976
-
SELF-CONSISTENT LCAO LOCAL DENSITY DETERMINATION OF ANISOTROPIC COMPTON PROFILE AND X-RAY STRUCTURE FACTORS IN DIAMOND.
Physics Letters A: General Physics, Nonlinear Science, Statistical Physics, Atomic, Molecular and Cluster Physics, Plasma and Fluid Physics, Condensed Matter, Cross-disciplinary Physics, Biological Physics, Nanosciences, Quantum Physics.
457-459.
1976
-
BAND-STRUCTURE OF ONE-DIMENSIONAL METALLIC (SN)X CRYSTAL.
Journal of Chemical Physics.
4854-4860.
1975
-
BAND-STRUCTURE, CRYSTAL CONFORMATION, AND HYDROGEN-BOND POTENTIALS FOR SOLID HF.
Journal of Chemical Physics.
1713-1731.
1975
-
CALCULATION OF STRUCTURAL-PROPERTIES AND VIBRATIONAL FREQUENCIES OF ALPHA-CRYSTALS AND GAMMA-N2 CRYSTALS.
Journal of Chemical Physics.
3010-3023.
1975
-
LATTICE-DYNAMICS OF SOLID ALPHA-N2 AND GAMMA-N2 CRYSTALS AT VARIOUS PRESSURES.
Physical Review B (Condensed Matter).
5878-5889.
1975
-
LCAO TRUNCATED CRYSTAL CALCULATIONS ON SOME ELECTRONIC PROPERTIES OF COMPRESSED MOLECULAR-HYDROGEN CRYSTAL.
Journal of Physics and Chemistry of Solids.
229-238.
1975
-
POINT-DEFECTS IN HEXAGONAL BORON-NITRIDE .1. EPR, THERMOLUMINESCENCE, AND THERMALLY-STIMULATED CURRENT MEASUREMENTS.
Physical Review B.
2370-2377.
1975
-
POINT-DEFECTS IN HEXAGONAL BORON-NITRIDE .2. THEORETICAL STUDIES.
Physical Review B (Condensed Matter).
2378-2390.
1975
-
SMALL PERIODIC CLUSTER CALCULATION ON POINT-DEFECT PROBLEMS IN HEXAGONAL LAYERED SOLIDS.
Journal of Chemical Physics.
1861-1868.
1975
- SMALL PERIODIC CLUSTER CALCULATIONS ON PERFECT AND DEFECT SOLIDS. 231-251. 1975
-
MOLECULAR CALCULATION OF EECTRONIC PROPERTIES OF LAYERED CRYSTALS .2. PERIODIC SMALL CLUSTER CALCULATION FOR GRAPHITE AND BORON-NITRIDE.
Journal of Physics. C. Solid State Physics.
96-106.
1974
-
MOLECULAR CALCULATION OF ELECTRONIC PROPERTIES OF LAYERED CRYSTALS .1. TRUNCATED CRYSTAL APPROACH FO HEXAGONAL BORON-NITRIDE.
Journal of Physics. C. Solid State Physics.
76-95.
1974
-
NONLINEAR BEHAVIOR OF SOLUTIONS ILLUMINATED BY A RUBY-LASER .2..
IEEE Journal of Quantum Electronics.
29-36.
1974
-
SEMIEMPIRICAL LCAO CALCULATIONS OF ELECTRONIC AND DYNAMICAL PROPERTIES OF ALPHA AND GAMMA NITROGEN CRYSTALS AND NITROGEN AGGREGATES.
Molecular Physics: An International Journal at the Interface Between Chemistry and Physics.
713-727.
1974
-
ITERATIVE EXTENDED HUCKEL CALCULATION ON HEXAGONAL BORON NITRIDE.
Solid State Communications.
1727-1730.
1972
-
NONLINEAR BEHAVIOR OF SOLUTIONS ILLUMINATED BY A RUBY-LASER.
Journal of Chemical Physics.
3558-+.
1972
-
Degeneracy Removal of Spin Bands in Collinear Antiferromagnets with Non-Interconvertible Spin-Structure Motif Pair.
Advanced Materials.
2023
Background
education and training
- Ph.D., Tel Aviv University (Israel) 1975
- B.Sc., Tel Aviv University (Israel) 1969
awards and honors
International Activities
geographic focus
- Brazil Country
- China Country
- Israel Country
- United Kingdom Country