selected publications
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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
-
journal article
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Origin of band gaps in 3d perovskite oxides..
Nature Communications.
1658.
2019
-
Uncovering and tailoring hidden Rashba spin-orbit splitting in centrosymmetric crystals..
Nature Communications.
906.
2019
-
Absence of redshift in the direct bandgap of silicon nanocrystals with reduced size.
Nature Nanotechnology.
930-932.
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
-
Instilling defect tolerance in new compounds..
Nature Materials.
2017
-
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
-
Cu-In Halide Perovskite Solar Absorbers..
Journal of the American Chemical Society.
6718-6725.
2017
-
Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides.
Physical Review X.
2017
-
Predicted electronic markers for polytypes of LaOBiS2 examined via angle-resolved photoemission spectroscopy.
Physical Review B.
2017
-
Strong Absorption Enhancement in Si Nanorods..
Nano Letters.
7937-7941.
2016
-
Minimal ingredients for orbital-texture switches at Dirac points in strong spin-orbit coupled materials.
npj Quantum Materials.
2016
-
Orbital mapping of energy bands and the truncated spin polarization in three-dimensional Rashba semiconductors.
Physical Review B.
2016
-
Quasi-Direct Optical Transitions in Silicon Nanocrystals with Intensity Exceeding the Bulk.
Nano Letters.
1583-1589.
2016
-
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: Condensed matter and materials physics.
2015
-
Intrinsic Transparent Conductors without Doping.
Physical Review Letters.
2015
-
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: Condensed matter and materials physics.
2015
-
Supercoupling between heavy-hole and light-hole states in nanostructures.
Physical review B: Condensed matter and materials physics.
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
-
Research Update: Towards designed functionalities in oxide-based electronic materials.
APL Materials.
2015
-
Search and design of nonmagnetic centrosymmetric layered crystals with large local spin polarization.
Physical review B: Condensed matter and materials physics.
2015
-
Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements.
Nature Communications.
2015
-
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds.
Nature Chemistry.
308-316.
2015
-
Intrinsic Circular Polarization in Centrosymmetric Stacks of Transition- Metal Dichalcogenide Compounds.
Physical Review Letters.
2015
-
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
-
Cation ordering induced polarization enhancement for PbTiO3-SrTiO3 ferroelectric-dielectric superlattices.
Physical Review B.
2015
-
Evolution of Electronic Structure as a Function of Layer Thickness in Group-VIB Transition Metal Dichalcogenides: Emergence of Localization Prototypes.
Nano Letters.
949-957.
2015
-
Switching a Normal Insulator into a Topological Insulator via Electric Field with Application to Phosphorene.
Nano Letters.
1222-1228.
2015
-
Reinterpretation of the Expected Electronic Density of States of Semiconductor Nanowires.
Nano Letters.
88-95.
2015
-
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
-
A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces.
Nature Communications.
2014
-
Hidden spin polarization in inversion-symmetric bulk crystals.
Nature Physics.
387-393.
2014
-
Self-Doping and Electrical Conductivity in Spinel Oxides: Experimental Validation of Doping Rules.
Chemistry of Materials.
1867-1873.
2014
-
Assessing capability of semiconductors to split water using ionization potentials and electron affinities only.
Physical Chemistry Chemical Physics.
3706-3714.
2014
-
Li-Doped Cr2MnO4 : A New p-Type Transparent Conducting Oxide by Computational Materials Design.
Advanced Materials for Optics and Electronics.
5267-5276.
2013
-
Genetic design of enhanced valley splitting towards a spin qubit in silicon.
Nature Communications.
2013
-
On the Nature of the Magnetism-Promoting States in Dilute Magnetic Semiconductor and Oxide Thin Films.
Journal of Nanoelectronics and Optoelectronics.
466-471.
2013
-
Mapping the orbital wavefunction of the surface states in three-dimensional topological insulators.
Nature Physics.
499-504.
2013
-
Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach.
Journal of the American Chemical Society.
10048-10054.
2013
-
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: Condensed matter and materials physics.
2013
-
2D optical photon echo spectroscopy of a self-assembled quantum dot.
Annalen der Physik.
31-42.
2013
-
Contents: Ann. Phys. 1-2'2013.
Annalen der Physik.
A2-A10.
2013
-
Inverse Design of High Absorption Thin-Film Photovoltaic Materials.
Advanced Energy Materials.
43-48.
2013
-
Angle-resolved photoemission and quasiparticle calculation of ZnO: The need for d band shift in oxide semiconductors.
Physical review B: Condensed matter and materials physics.
2012
-
Dissecting biexciton wave functions of self-assembled quantum dots by double-quantum-coherence optical spectroscopy.
Physical Review B.
2012
-
Three-dimensional assemblies of semiconductor quantum dots in a wide-gap matrix providing an intermediate band for absorption.
Journal of Applied Physics.
2012
-
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
-
Large insulating gap in topological insulators induced by negative spin-orbit splitting.
Physical review B: Condensed matter and materials physics.
2012
-
Prediction of A(2)BX(4) metal-chalcogenide compounds via first-principles thermodynamics.
Physical Review B.
2012
-
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 Materials for Optics and Electronics.
1425-1435.
2012
-
Ab initio theory of phase stability and structural selectivity in Fe-Pd alloys.
Physical review B: Condensed matter and materials physics.
2012
-
Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2.
Physical Review Letters.
2012
-
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies.
Physical Review B.
2012
-
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
-
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials.
Physical Review Letters.
2012
-
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.
984-991.
2012
-
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
-
Geometry of epitaxial GaAs/(Al,Ga)As quantum dots as seen by excitonic spectroscopy.
Physical review B: Condensed matter and materials physics.
2011
-
Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides.
Advanced Materials for Optics and Electronics.
4493-4501.
2011
-
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
-
Localized interface states in coherent isovalent semiconductor heterojunctions (vol 84, 125315, 2011).
Physical review B: Condensed matter and materials physics.
2011
-
Localized interface states in coherent isovalent semiconductor heterojunctions.
Physical review B: Condensed matter and materials physics.
2011
-
Absence of intrinsic spin splitting in one-dimensional quantum wires of tetrahedral semiconductors.
Physical review B: Condensed matter and materials physics.
2011
-
Asymmetric cation nonstoichiometry in spinels: Site occupancy in Co2ZnO4 and Rh2ZnO4.
Physical review B: Condensed matter and materials physics.
2011
-
Universal Electrostatic Origin of Cation Ordering in A(2)BO(4) Spinel Oxides.
Journal of the American Chemical Society.
11649-11654.
2011
-
Excitons and excitonic fine structures in Si nanowires: Prediction of an electronic state crossover with diameter changes.
Physical Review B.
2011
-
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: Condensed matter and materials physics.
2011
-
Matrix-embedded silicon quantum dots for photovoltaic applications: a theoretical study of critical factors.
Energy and Environmental Science.
2546-2557.
2011
-
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
-
Design Principles and Coupling Mechanisms in the 2D Quantum Well Topological Insulator HgTe/CdTe.
Physical Review Letters.
2010
-
Wide InP Nanowires with Wurtzite/Zincblende Superlattice Segments Are Type-II whereas Narrower Nanowires Become Type-I: An Atomistic Pseudopotential Calculation.
Nano Letters.
4055-4060.
2010
-
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 A(2)BX(4) Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach.
Advanced Materials for Optics and Electronics.
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 N-O in ZnO.
Physical Review B.
2010
-
Dual nature of acceptors in GaN and ZnO: The curious case of the shallow Mg-Ga deep state.
Applied Physics Letters.
2010
-
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals.
Physical review B: Condensed matter and materials physics.
2010
-
Many-body GW calculation of the oxygen vacancy in ZnO.
Physical review B: Condensed matter and materials physics.
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: Condensed matter and materials physics.
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.
2648-2653.
2009
-
Spectral barcoding of quantum dots: Deciphering structural motifs from the excitonic spectra.
Physical review B: Condensed matter and materials physics.
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: Condensed matter and materials physics.
2009
-
Atomistic pseudopotential calculations of thickness-fluctuation GaAs quantum dots.
Physical review B: Condensed matter and materials physics.
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: Condensed matter and materials physics.
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.
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: Condensed matter and materials physics.
2008
-
Identifying the minimum-energy atomic configuration on a lattice: Lamarckian twist on Darwinian evolution.
Physical review B: Condensed matter and materials physics.
2008
-
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 In(2)O(3): 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: New biology.
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: 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: Condensed matter and materials physics.
2008
-
Atomic control of conductivity versus ferromagnetism in wide-gap oxides via selective doping: V, Nb, Ta in anatase TiO(2).
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.
774-779.
2007
-
Impurity clustering and ferromagnetic interactions that are not carrier induced in dilute magnetic semiconductors: The case of Cu2OCo.
Physical Review Letters.
2007
-
Finding the atomic configuration with a required physical property in multi-atom structures.
Journal of Physics: Condensed Matter.
2007
-
Strain-minimizing tetrahedral networks of semiconductor alloys.
Physical Review Letters.
2007
-
Pauli blocking versus electrostatic attenuation of optical transition intensities in charged PbSe quantum dots.
Physical review B: Condensed matter and materials physics.
2007
-
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
-
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: Condensed matter and materials physics.
2007
-
Electron and hole addition energies in PbSe quantum dots.
Physical review B: Condensed matter and materials physics.
2007
-
Origins of the p-type nature and cation deficiency in Cu2O and related materials.
Physical review B: Condensed matter and materials physics.
2007
-
The excitonic exchange splitting and radiative lifetime in PbSe quantum dots.
Nano Letters.
2129-2135.
2007
-
Design rules to achieve high-T-C ferromagnetism in (Ga, Mn) As alloys.
Journal of Physics: Condensed Matter.
2007
-
Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO.
Physical Review B.
2007
-
New insights on chalcopyrites from solid-state theory.
Thin Solid Films.
6160-6162.
2007
-
Nonstoichiometry as a source of magnetism in otherwise nonmagnetic oxides: Magnetically interacting cation vacancies and their percolation.
Physical Review B.
2007
-
Global space-group optimization problem: Finding the stablest crystal structure without constraints.
Physical review B: Condensed matter and materials physics.
2007
-
Lifetime and polarization of the radiative decay of excitons, biexcitons, and trions in CdSe nanocrystal quantum dots.
Physical review B: Condensed matter and materials physics.
2007
-
Evolution of L1(2) ordered domains in fcc Cu3Au alloy.
Journal of Physics: Condensed Matter.
2007
-
Calculation of conduction-to-conduction and valence-to-valence transitions between bound states in (In,Ga)As/GaAs quantum dots.
Physical review B: Condensed matter and materials physics.
2007
-
Electronic structures of (In,Ga)As/GaAs quantum dot molecules made of dots with dissimilar sizes.
Physical review B: Condensed matter and materials physics.
2007
-
Dopability, intrinsic conductivity, and nonstoichiometry of transparent conducting oxides.
Physical Review Letters.
2007
-
Reinterpreting the Cu-Pd phase diagram based on new ground-state predictions.
Journal of Physics: Condensed Matter.
2007
-
Fine structure of negatively and positively charged excitons in semiconductor quantum dots: Electron-hole asymmetry.
Physical Review Letters.
2007
-
The peculiar electronic structure of PbSe quantum dots.
Nano Letters.
2728-2735.
2006
-
Enhancement of interactions between magnetic ions in semiconductors due to declustering.
Physical review B: Condensed matter and materials physics.
2006
-
Light- and bias-induced metastabilities in Cu(In,Ga)Se-2 based solar cells caused by the (V-Se-V-Cu) vacancy complex.
Journal of Applied Physics.
2006
-
Excitonic exchange effects on the radiative decay time of monoexcitons and biexcitons in quantum dots.
Physical review B: Condensed matter and materials physics.
2006
-
Impact ionization can explain carrier multiplication in PbSe quantum dots.
Nano Letters.
2191-2195.
2006
-
Nitrogen-induced perturbation of the valence band states in GaP1-xNx alloys.
Physical review B: Condensed matter and materials physics.
2006
-
Carrier relaxation mechanisms in self-assembled (In,Ga)As/GaAs quantum dots: Efficient P -> S Auger relaxation of electrons.
Physical Review B.
2006
-
Effects of linear and nonlinear piezoelectricity on the electronic properties of InAs/GaAs quantum dots.
Physical review B: Condensed matter and materials physics.
2006
-
First-principles combinatorial design of transition temperatures in multicomponent systems: The case of Mn in GaAs.
Physical Review Letters.
2006
-
Searching for alloy configurations with target physical properties: Impurity design via a genetic algorithm inverse band structure approach.
Physical Review Letters.
2006
-
Exploring the configurational space of binary alloys: Different sampling for different cell shapes.
Physical review B: Condensed matter and materials physics.
2006
-
Nominally forbidden transitions in the interband optical spectrum of quantum dots.
Physical review B: Condensed matter and materials physics.
2006
-
On microscopic compositional and electrostatic properties of grain boundaries in polycrystalline CuIn1-xGaxSe2.
Journal of Vacuum Science and Technology B Microelectronics and Nanometer Structures.
1739-1745.
2006
-
Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion.
Physical Review B.
2006
-
Structural stability of (Ga,Mn)As from first principles: Random alloys, ordered compounds, and superlattices.
Physical review B: Condensed matter and materials physics.
2006
-
Importance of second-order piezoelectric effects in zinc-blende semiconductors.
Physical Review Letters.
2006
-
Confinement-induced versus correlation-induced electron localization and wave function entanglement in semiconductor nano dumbbells.
Nano Letters.
1069-1074.
2006
-
Theoretical predictions of the electronic and optical properties of single and coupled (In,Ga)As/GaAs quantum dots.
Physica E: Low-dimensional Systems and Nanostructures.
93-96.
2006
-
Magnetism without magnetic ions: Percolation, exchange, and formation energies of magnetism-promoting intrinsic defects in CaO.
Physical Review Letters.
2006
-
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.
2006
-
Electronic phase diagrams of carriers in self-assembled quantum dots: Violation of Hund's rule and the Aufbau principle for holes.
Physical Review Letters.
2005
-
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.
2005
-
Practical rules for orbital-controlled ferromagnetism of 3d impurities in semiconductors.
Journal of Applied Physics.
2005
-
Temperature dependence of excitonic radiative decay in CdSe quantum dots: The role of surface hole traps.
Nano Letters.
2360-2364.
2005
-
Compositionally induced valence-band offset at the grain boundary of polycrystalline chalcopyrites creates a hole barrier.
Applied Physics Letters.
2005
-
Singlet-triplet splitting, correlation, and entanglement of two electrons in quantum dot molecules.
Physical Review B.
2005
-
Electric field control and optical signature of entanglement in quantum dot molecules.
Physical Review B.
2005
-
Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys.
Physical Review B.
2005
-
Dependence of the electronic structure of self-assembled (In,Ga)As/GaAs quantum dots on height and composition.
Journal of Applied Physics.
2005
-
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.
2005
-
Electronic asymmetry in self-assembled quantum dot molecules made of identical InAs/GaAs quantum dots.
Physical Review B.
2005
-
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors.
Physical review B: Condensed matter and materials physics.
2005
-
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.
2005
-
Pressure effects on neutral and charged excitons in self-assembled (In,Ga)As/GaAs quantum dots.
Physical review B: Condensed matter and materials physics.
2005
-
n-type doping of CuInSe2 and CuGaSe2.
Physical review B: Condensed matter and materials physics.
2005
-
Evolutionary approach for determining first-principles hamiltonians.
Nature Materials.
391-394.
2005
-
Origin of transition metal clustering tendencies in GaAs based dilute magnetic semiconductors.
Applied Physics Letters.
2005
-
Direct observation of copper depletion and potential changes at copper indium gallium diselenide grain boundaries.
Applied Physics Letters.
2005
-
Zinc-blende half-metallic ferromagnets are rarely stabilized by coherent epitaxy.
Physical review B: Condensed matter and materials physics.
2005
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Broken symmetry and quantum entanglement of an exciton in InxGa1-xAs/GaAs quantum dot molecules.
Physical review B: Condensed matter and materials physics.
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Halogen n-type doping of chalcopyrite semiconductors.
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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Cylindrically shaped zinc-blende semiconductor quantum dots do not have cylindrical symmetry: Atomistic symmetry, atomic relaxation, and piezoelectric effects.
Physical Review B.
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Why can CuInSe2 be readily equilibrium-doped n-type but the wider-gap CuGaSe2 cannot?.
Applied Physics Letters.
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Strain-induced interfacial hole localization in self-assembled quantum dots: Compressive InAs/GaAs versus tensile InAs/InSb.
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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Metal-dimer atomic reconstruction leading to deep donor states of the anion vacancy in II-VI and chalcopyrite semiconductors.
Physical Review Letters.
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Trends in ferromagnetism, hole localization, and acceptor level depth for Mn substitution in GaN, GaP, GaAs, and GaSb.
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: Condensed matter and materials physics.
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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.
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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.
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Electronic structure and ferromagnetism of Mn-substituted CuAlS2, CuGaS2, CuInS2, CuGaSe2, and CuGaTe2.
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First-principles investigation of the assumptions underlying model-Hamiltonian approaches to ferromagnetism of 3d impurities in III-V semiconductors.
Physical Review B.
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Theory of excitons, charged excitons, exciton fine-structure and entangled excitons in self-assembled semiconductor quantum dots.
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Structural complexity in binary bcc ground states: The case of bcc Mo-Ta.
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Anomalous grain boundary physics in polycrystalline CuInSe2: The existence of a hole barrier.
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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.
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Ferromagnetism in Mn-doped GaAs due to substitutional-interstitial complexes.
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n-type doping and passivation of CuInSe2 and CuGaSe2 by hydrogen.
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s-d coupling in zinc-blende semiconductors.
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Pseudopotential theory of Auger processes in CdSe quantum dots.
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Theory of optical properties of segregated InAs/GaSb superlattices.
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Physical review B: Condensed matter and materials physics.
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Optical consequences of long-range order in wurtzite AlxGa1-xN alloys.
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Theory of optical properties of 6.1 angstrom III-V superlattices: The role of the interfaces.
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Cluster-doping approach for wide-gap semiconductors: The case of p-type ZnO.
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Pseudopotential calculation of the excitonic fine structure of million-atom self-assembled In1-xGaxAs/GaAs quantum dots.
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Why are the 3d-5d compounds CuAu and NiPt stable, whereas the 3d-4d compounds CuAg and NiPd are not.
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Exciton dissociation and interdot transport in CdSe quantum-dot molecules.
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Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO.
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Predicting the size- and temperature-dependent shapes of precipitates in Al-Zn alloys.
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First-principles calculation of band offsets, optical bowings, and defects in CdS, CdSe, CdTe, and their alloys.
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Comparison of the k center dot p and direct diagonalization approaches to the electronic structure of InAs/GaAs quantum dots.
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Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends.
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Evaluating and improving the cluster variation method entropy functional for Ising alloys.
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Giant and composition-dependent optical bowing coefficient in GaAsN alloys.
Physical Review Letters.
664-667.
1996
-
Direct calculation of the transport properties of disordered AlAs/GaAs superlattices from the electronic and phonon spectra.
Physical Review B (Condensed Matter).
2010-2019.
1996
-
Method of linear combination of structural motifs for surface and step energy calculations: Application to GaAs(001).
Physical Review B (Condensed Matter).
1343-1356.
1996
-
ELECTRONIC CONSEQUENCES OF RANDOM LAYER-THICKNESS FLUCTUATIONS IN ALAS/GAAS SUPERLATTICES.
Journal of Applied Physics.
6639-6657.
1995
-
SURFACE DIMERIZATION INDUCED CUPTB VERSUS CUPTA ORDERING OF GAINP ALLOYS.
Applied Physics Letters.
3141-3143.
1995
-
D-BAND EXCITATIONS IN II-VI SEMICONDUCTORS - A BROKEN-SYMMETRY APPROACH TO THE CORE-HOLE.
Physical Review B (Condensed Matter).
13975-13982.
1995
-
EFFECTS OF ORDERING ON THE ELECTRON EFFECTIVE-MASS AND STRAIN DEFORMATION POTENTIAL IN GAINP2 - DEFICIENCIES OF THE K-CENTER-DOT-P MODEL.
Physical Review B (Condensed Matter).
13992-13997.
1995
-
Atomic short-range order and alloy ordering tendency in the Ag-Au system.
Modelling and Simulation in Materials Science and Engineering.
753-770.
1995
-
Quantum-confinement-induced Gamma -->X transition in GaAs/AlGaAs quantum films, wires, and dots..
Physical Review B (Condensed Matter).
14664-14670.
1995
-
ISING-LIKE DESCRIPTION OF STRUCTURALLY RELEASED ORDERED AND DISORDERED ALLOYS.
Physical Review Letters.
3162-3165.
1995
-
ELECTRONIC CHARGE-DISTRIBUTION IN CRYSTALLINE GERMANIUM.
Physical review B: Condensed matter and materials physics.
11904-11911.
1995
-
INASSB/INAS - A TYPE-I A TYPE-II BAND ALIGNMENT.
Physical review B: Condensed matter and materials physics.
12039-12044.
1995
-
BAND OFFSETS AND OPTICAL BOWINGS OF CHALCOPYRITES AND ZN-BASED II-VI ALLOYS.
Journal of Applied Physics.
3846-3856.
1995
-
FIRST-PRINCIPLES THEORY OF SHORT-RANGE ORDER, ELECTRONIC EXCITATIONS AND SPIN POLARIZATION IN NI-V AND PD-V ALLOYS.
Physical Review B.
8813-8828.
1995
-
CORRELATED ATOMIC DISPLACEMENTS IN THE CHEMICALLY RANDOM GA1-XINXP ALLOY.
EPL.
373-378.
1995
-
SPIN-POLARIZATION-INDUCED STRUCTURAL SELECTIVITY IN PD(3)X AND PT(3)X (X=3D) COMPOUNDS.
Physical Review Letters.
1320-1323.
1995
-
LOCALIZATION AND BAND-GAP PINNING IN SEMICONDUCTOR SUPERLATTICES WITH LAYER THICKNESS FLUCTUATIONS.
EPL.
107-112.
1995
-
LOCAL-DENSITY-DERIVED SEMIEMPIRICAL PSEUDOPOTENTIALS.
Physical review B: Condensed matter and materials physics.
17398-17416.
1995
-
E(1), E(2), AND E'(0) TRANSITIONS AND PRESSURE-DEPENDENCE IN ORDERED GA0.5IN0.5P.
Physical Review B (Condensed Matter).
13097-13102.
1995
-
THEORY OF REFLECTANCE-DIFFERENCE SPECTROSCOPY IN ORDERED III-V SEMICONDUCTOR ALLOYS.
Physical Review B (Condensed Matter).
14110-14114.
1995
-
ATOMIC-SCALE STRUCTURE OF DISORDERED GA1-XINXP ALLOYS.
Physical Review B (Condensed Matter).
10795-10816.
1995
-
SHORT- AND LONG-RANGE-ORDER EFFECTS ON THE ELECTRONIC-PROPERTIES OF III-V SEMICONDUCTOR ALLOYS.
Physical Review B (Condensed Matter).
10462-10476.
1995
-
ELECTRONIC-STRUCTURE OF INTENTIONALLY DISORDERED ALGS/GAAS SUPERLATTICES.
Physical Review Letters.
2555-2558.
1995
-
SHORT-RANGE AND LONG-RANGE ORDER OF THE BINARY MADELUNG LATTICE.
Physical review B: Condensed matter and materials physics.
6876-6891.
1995
-
STRUCTURE AND FORMATION ENERGY OF STEPS ON THE GAAS(001)-2X4 SURFACE.
Materials Science and Engineering: B.
127-136.
1995
-
EFFECTS OF CONFIGURATIONAL, POSITIONAL AND VIBRATIONAL DEGREES OF FREEDOM ON AN ALLOY PHASE-DIAGRAM - A MONTE-CARLO STUDY OF GA1-XINXP.
Journal of Physics: Condensed Matter.
1167-1180.
1995
-
Ordering tendencies in Pd-Pt, Rh-Pt, and Ag-Au alloys.
Journal of Phase Equilibria and Diffusion.
36-45.
1995
-
Thermodynamic instability of Ag/Au and Cu/Pd metal superlattices.
Superlattices and Microstructures.
161-175.
1995
-
ABSOLUTE DEFORMATION POTENTIALS OF AL, SI, AND NACL.
Physical Review B (Condensed Matter).
17797-17801.
1994
-
EMPIRICAL ATOMIC PSEUDOPOTENTIALS FOR ALAS/GAAS SUPERLATTICES, ALLOYS, AND NANOSTRUCTURES.
Physical Review B (Condensed Matter).
17393-17405.
1994
-
PRESSURE-DEPENDENCE OF OPTICAL-TRANSITIONS IN ORDERED GAP INP SUPERLATTICES.
Applied Physics Letters.
2990-2992.
1994
-
COMPARISON OF EXPERIMENTAL AND THEORETICAL ELECTRONIC CHARGE-DISTRIBUTIONS IN GAMMA-TIA1.
Acta Materialia.
3929-3943.
1994
-
CONFINEMENT, SURFACE, AND CHEMISORPTION EFFECTS ON THE OPTICAL-PROPERTIES OF SI QUANTUM WIRES.
Physical Review B (Condensed Matter).
14405-14415.
1994
-
COMPARISON OF 2 CLUSTER-EXPANSION METHODS FOR THE ENERGETICS OF PD-V ALLOYS.
Physical Review B (Condensed Matter).
10548-10560.
1994
-
1ST-PRINCIPLES SIMULATED-ANNEALING STUDY OF PHASE-TRANSITIONS AND SHORT-RANGE ORDER IN TRANSITION-METAL AND SEMICONDUCTOR ALLOYS.
Physical Review B.
6642-6661.
1994
-
Type-II-->type-I transition in (GaX)n/(InX)n (001) superlattices (X=P, Sb) as a function of period n..
Physical Review B (Condensed Matter).
8094-8097.
1994
-
UNEQUAL WAVE VECTORS IN SHORT-RANGE VERSUS LONG-RANGE ORDERING IN INTERMETALLIC COMPOUNDS.
Physical Review B.
6626-6636.
1994
-
DIELECTRIC-CONSTANTS OF SILICON QUANTUM DOTS.
Physical Review Letters.
1039-1042.
1994
-
IS THERE AN ELASTIC ANOMALY FOR A (001) MONOLAYER OF INAS EMBEDDED IN GAAS.
Applied Physics Letters.
165-167.
1994
-
Relationships between the band gaps of the zinc-blende and wurtzite modifications of semiconductors..
Physical Review B (Condensed Matter).
2715-2718.
1994
-
PRESSURE-DEPENDENCE OF THE BAND-GAPS IN SI QUANTUM WIRES.
Applied Physics Letters.
3545-3547.
1994
-
Long- versus short-range order in Ni3V and Pd3V alloys..
Physical Review B (Condensed Matter).
16058-16061.
1994
-
EFFECTS OF ATOMIC CLUSTERING ON THE OPTICAL-PROPERTIES OF III-V ALLOYS.
Applied Physics Letters.
2882-2884.
1994
-
OPTICAL-PROPERTIES OF ZINCBLENDE SEMICONDUCTOR ALLOYS - EFFECTS OF EPITAXIAL STRAIN AND ATOMIC ORDERING.
Physical review B: Condensed matter and materials physics.
14337-14351.
1994
-
PREDICTION AND OBSERVATION OF II-VI-CUINSE2 HETEROJUNCTION BAND OFFSETS.
Journal of Electron Spectroscopy and Related Phenomena.
185-193.
1994
-
OPTICAL ANISOTROPY AND SPIN POLARIZATION IN ORDERED GALNP.
Applied Physics Letters.
1676-1678.
1994
-
ELECTRONIC-STRUCTURE PSEUDOPOTENTIAL CALCULATIONS OF LARGE (APPROXIMATE-TO-1000 ATOMS) SI QUANTUM DOTS.
The Journal of physical chemistry.
2158-2165.
1994
-
STRAIN EFFECTS ON THE SPECTRA OF SPONTANEOUSLY ORDERED GAXIN1-XP.
Applied Physics Letters.
757-759.
1994
-
STRUCTURAL INSTABILITY IN ZINC-BLENDE SEMICONDUCTORS.
Ferroelectrics.
127-132.
1994
-
IDENTITY OF THE LIGHT-EMITTING STATES IN POROUS SILICON WIRES.
Applied Physics Letters.
3455-3457.
1993
-
BAND OFFSETS AT THE CDS/CUINSE2 HETEROJUNCTION.
Applied Physics Letters.
2549-2551.
1993
-
ELECTRONIC-STRUCTURE OF SEMICONDUCTOR QUANTUM FILMS.
Physical Review B (Condensed Matter).
11204-11219.
1993
-
PREDICTION OF UNUSUAL ELECTRONIC-PROPERTIES OF SI QUANTUM FILMS.
Applied Physics Letters.
1399-1401.
1993
-
ELECTRONIC ORIGINS OF THE MAGNETIC PHASE-TRANSITIONS IN ZINCBLENDE MN CHALCOGENIDES.
Physical Review B (Condensed Matter).
6111-6115.
1993
-
FERROELECTRIC PROPERTIES OF CD1-XZNX TE SOLID-SOLUTIONS.
Journal of Applied Physics.
513-520.
1993
-
THEORETICAL AND EXPERIMENTAL STUDIES OF THE ZNSE/CUINSE2 HETEROJUNCTION BAND OFFSET.
Applied Physics Letters.
2557-2559.
1993
-
DEPENDENCE OF THE OPTICAL-PROPERTIES OF SEMICONDUCTOR ALLOYS ON THE DEGREE OF LONG-RANGE ORDER.
Applied Physics Letters.
1937-1939.
1993
-
ELECTRONIC CHARGE-DISTRIBUTION IN CRYSTALLINE DIAMOND, SILICON, AND GERMANIUM.
Physical Review B.
9385-9410.
1993
-
First-principles phase diagrams of pseudoternary chalcopyrite-zinc-blende alloys..
Physical Review B (Condensed Matter).
9985-9988.
1993
-
OFF-CENTER ATOMIC DISPLACEMENTS IN ZINCBLENDE SEMICONDUCTOR.
Physical Review Letters.
1639-1642.
1993
-
RELATIVITY-INDUCED ORDERING AND PHASE-SEPARATION IN INTERMETALLIC COMPOUNDS.
EPL.
221-226.
1993
-
CONFINEMENT EFFECTS IN SUPPORTED VS ISOLATED QUANTUM STRUCTURES - A STUDY OF SI(001) FILMS.
Superlattices and Microstructures.
141-148.
1993
-
INFLUENCE OF GA CONCENTRATION ON THE ORDERING PROCESS OF GAXIN1-XP GROWN ON GAAS.
Japanese Journal of Applied Physics.
716-719.
1993
-
NEW MATERIALS AND STRUCTURES FOR PHOTOVOLTAICS.
Journal of Electronic Materials.
3-16.
1993
-
PREDICTIONS OF NEW SEMICONDUCTOR OF TRANSITION-METAL STRUCTURES AND THEIR PROPERTIES.
Japanese Journal of Applied Physics.
14-21.
1993
- STRUCTURE FACTORS AND CHARGE-DENSITY OF GAMMA-TIAL - A COMPARISON OF AB-INITIO LOCAL-DENSITY CALCULATIONS WITH DATA FROM ELECTRON-DIFFRACTION EXPERIMENTS. Conference Series- Institute of Physics. 129-132. 1993
-
EVOLUTION OF ALLOY PROPERTIES WITH LONG-RANGE ORDER.
Physical Review Letters.
3766-3769.
1992
-
EFFICIENT CLUSTER-EXPANSION FOR SUBSTITUTIONAL SYSTEMS.
Physical Review B (Condensed Matter).
12587-12605.
1992
-
ZINC-BLENDE-WURTZITE POLYTYPISM IN SEMICONDUCTORS.
Physical Review B (Condensed Matter).
10086-10097.
1992
-
THEORY OF BONDING CHARGE-DENSITY IN BETA' NIAL.
Acta Materialia.
2155-2165.
1992
-
DIAMOND-LIKE ORDER IN ZINCBLENDE COMPOUNDS.
Solid State Communications.
21-26.
1992
-
INTERFACIAL ATOMIC-STRUCTURE AND BAND OFFSETS AT SEMICONDUCTOR HETEROJUNCTIONS.
Journal of Vacuum Science and Technology B Microelectronics and Nanometer Structures.
1744-1753.
1992
-
THE ELECTRONIC CHARGE-DISTRIBUTION IN CRYSTALLINE SILICON - COMPARISON OF ABINITIO THEORY AND EXPERIMENT.
Acta Crystallographica Section A: Foundations and Advances.
545-554.
1992
-
THERMODYNAMICS OF SURFACE-INDUCED ORDERING IN THE GA1-XINXP ALLOY.
Journal of Vacuum Science and Technology B Microelectronics and Nanometer Structures.
1683-1688.
1992
-
THEORY OF INTERFACIAL STABILITY OF SEMICONDUCTOR SUPERLATTICES.
Physical Review B (Condensed Matter).
14177-14188.
1992
-
ORDERING THERMODYNAMICS OF SURFACE AND SUBSURFACE LAYERS IN THE GA1-XINXP ALLOY.
Physical Review B (Condensed Matter).
11173-11191.
1992
-
ELECTRONIC-STRUCTURE OF ORDERED AND DISORDERED CU3AU AND CU3PD.
Physical review B: Condensed matter and materials physics.
10314-10330.
1992
-
Identity of the conduction-band minimum in (AlAs)1/(GaAs)1 (001) superlattices: Intermixing-induced reversal of states..
Physical Review B (Condensed Matter).
11411-11414.
1992
-
Predictions and systematizations of the zinc-blende-wurtzite structural energies in binary octet compounds..
Physical Review B (Condensed Matter).
12130-12133.
1992
-
Comment on "Origins of compositional order in NiPt alloys".
Physical Review Letters.
1961.
1992
-
First-principles calculation of the order-disorder transition in chalcopyrite semiconductors..
Physical Review B (Condensed Matter).
2533-2536.
1992
-
SURFACE ENERGETICS AND ORDERING IN GAINP.
Physica Scripta.
272-276.
1992
-
ELECTRONIC-STRUCTURE OF RANDOM AG0.5PD0.5-ALLOYS AND AG0.5AU0.5-ALLOYS.
Physical Review B.
10470-10484.
1991
-
SPONTANEOUS SURFACE-INDUCED LONG-RANGE ORDER IN GA0.5IN0.5P ALLOYS.
Physical Review B (Condensed Matter).
11178-11195.
1991
-
ELECTRONIC-STRUCTURE AND DENSITY OF STATES OF THE RANDOM AL0.5GA0.5AS, GAAS0.5P0.5, AND GA0.5IN0.5AS SEMICONDUCTOR ALLOYS.
Physical Review B (Condensed Matter).
7947-7964.
1991
-
REAL-SPACE DESCRIPTION OF SEMICONDUCTING BAND-GAPS IN SUBSTITUTIONAL SYSTEMS.
Physical review B: Condensed matter and materials physics.
8672-8684.
1991
-
Large lattice-relaxation-induced electronic level shifts in random Cu1-xPdx alloys..
Physical Review B (Condensed Matter).
3387-3390.
1991
-
STRAIN-ENERGY AND STABILITY OF SI-GE COMPOUNDS, ALLOYS, AND SUPERLATTICES.
Physical review B: Condensed matter and materials physics.
1663-1681.
1991
-
1ST-PRINCIPLES STATISTICAL-MECHANICS OF STRUCTURAL STABILITY OF INTERMETALLIC COMPOUNDS.
Physical review B: Condensed matter and materials physics.
512-544.
1991
-
SURFACE RECONSTRUCTIONS AND SURFACE ENERGIES OF MONOLAYER-COVERAGE CATION-TERMINATED GA0.5IN0.5P(001) SURFACES.
Journal of Vacuum Science and Technology B Microelectronics and Nanometer Structures.
2176-2181.
1991
-
STRUCTURAL PHASE-TRANSITION IN (GAAS)1-XGE2X AND (GAP)1-XSI2X ALLOYS - TEST OF THE BULK THERMODYNAMIC DESCRIPTION.
Physical review B: Condensed matter and materials physics.
14055-14072.
1991
-
PROPOSAL FOR III-V ORDERED ALLOYS WITH INFRARED BAND-GAPS.
Applied Physics Letters.
2684-2686.
1991
-
Erratum: 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).
14272.
1991
-
GROUND-STATE STRUCTURES OF INTERMETALLIC COMPOUNDS - A 1ST-PRINCIPLES ISING-MODEL.
Solid State Communications.
583-588.
1991
-
SURFACE-INDUCED ORDERING IN GAINP.
Physical Review Letters.
2132-2135.
1991
-
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).
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).
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
-
First-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
-
EPITAXIAL EFFECTS ON COHERENT PHASE-DIAGRAMS OF ALLOYS.
Physical Review B.
4062-4089.
1989
-
First-principles calculation of alloy phase diagrams: The renormalized-interaction approach..
Physical Review B (Condensed Matter).
3197-3231.
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.
1989
-
Negative spin-orbit bowing in semiconductor alloys..
Physical Review B (Condensed Matter).
6279-6282.
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
-
Comment on "Electronic structure and optical properties of Si-Ge superlattices".
Physical Review Letters.
975.
1989
-
Composition pinning in epitaxial alloys..
Physical Review B (Condensed Matter).
12756-12759.
1988
-
Erratum: Atomic structure and ordering in semiconductor alloys.
Physical Review B (Condensed Matter).
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 A.
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
- ELECTRONIC-STRUCTURE OF II-VI COMPOUNDS AND THEIR ALLOYS - ROLE OF CATION D-BANDS. Journal of Crystal Growth. 1-7. 1988
-
Stability and electronic structure of ultrathin.
Physical Review B (Condensed Matter).
1342-1363.
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
-
ELECTRONIC-STRUCTURE OF ZNS, ZNSE, ZNTE, AND THEIR PSEUDOBINARY ALLOYS.
Physical Review B (Condensed Matter).
3199-3228.
1987
-
Reply to "Comment on 'Atomic structure and ordering in semiconductor alloys' ".
Physical Review B (Condensed Matter).
2902-2905.
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 B Microelectronics and Nanometer Structures.
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
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Metastable impurities in semiconductors: Si:Mg and Si:Be..
Physical Review B (Condensed Matter).
7451-7454.
1986
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Optical bowing in zinc chalcogenide semiconductor alloys..
Physical Review B (Condensed Matter).
5992-5995.
1986
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STRUCTURAL STABILITY AND SELECTIVITY OF THIN EPITAXIAL SEMICONDUCTORS.
Applied Physics Letters.
782-784.
1986
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ELECTRONIC-STRUCTURE OF GENERIC SEMICONDUCTORS - ANTIFLUORITE SILICIDE AND III-V-COMPOUNDS.
Physical Review B (Condensed Matter).
4105-4120.
1986
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ALLOY-STABILIZED SEMICONDUCTING AND MAGNETIC ZINCBLENDE PHASE OF MNTE.
Physical Review Letters.
2391-2394.
1986
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STABILITY OF ORDERED BULK AND EPITAXIAL SEMICONDUCTOR ALLOYS.
Physical Review Letters.
1400-1403.
1986
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ELECTRONIC-STRUCTURE AND PHASE-STABILITY OF LIZNAS - A 1/2 IONIC AND 1/2 COVALENT TETRAHEDRAL SEMICONDUCTOR.
Physical Review Letters.
528-531.
1986
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MAGNETIC-PROPERTIES OF INTERSTITIAL 3D IMPURITIES IN SILICON.
Journal of Magnetism and Magnetic Materials.
1036-1038.
1986
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Prediction of a low-spin ground state in the GaAs:V2+ impurity system..
Physical Review B (Condensed Matter).
2961-2964.
1986
-
Electronic structure of LiZnN: Interstitial insertion rule..
Physical Review B (Condensed Matter).
1386-1389.
1985
-
Chemical trends in ground- and excited-state properties of interstitial 3d impurities in silicon..
Physical Review B (Condensed Matter).
8317-8320.
1985
-
Atomic structure and ordering in semiconductor alloys..
Physical Review B (Condensed Matter).
2561-2564.
1985
-
Electronic structure of filled tetrahedral semiconductors..
Physical Review B (Condensed Matter).
2570-2573.
1985
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A NEW METHOD FOR DIAGONALIZING LARGE MATRICES.
Journal of Physics A: Mathematical and Theoretical.
1343-1359.
1985
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CALCULATION OF THE SPIN-POLARIZED ELECTRONIC-STRUCTURE OF AN INTERSTITIAL IRON IMPURITY IN SILICON.
Physical Review B (Condensed Matter).
7877-7899.
1985
-
COMPOSITION-DEPENDENCE OF DEEP IMPURITY LEVELS IN ALLOYS.
Physical Review Letters.
849-849.
1985
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ELECTRONIC-STRUCTURE OF COPPER, SILVER, AND GOLD IMPURITIES IN SILICON.
Physical review B: Condensed matter and materials physics.
934-954.
1985
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ELECTRONIC-STRUCTURE OF TRANSITION-ATOM IMPURITIES IN GAP.
Physical Review B (Condensed Matter).
3729-3759.
1985
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EXCHANGE-CORRELATION INDUCED NEGATIVE EFFECTIVE-U.
Physical Review Letters.
1618-1621.
1985
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STRUCTURAL AND CHEMICAL-CHANGES IN BINARY VERSUS TERNARY TETRAHEDRAL SEMICONDUCTORS.
Physical Review B (Condensed Matter).
2689-2692.
1985
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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
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A UNIVERSAL TREND IN THE BINDING-ENERGIES OF DEEP IMPURITIES IN SEMICONDUCTORS.
Applied Physics Letters.
671-673.
1984
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ELECTRONIC-STRUCTURE OF THE TERNARY PNICTIDE SEMICONDUCTORS ZNSIP2, ZNGEP2, ZNSNP2, ZNSIAS2, AND MGSIP2.
Physical Review B (Condensed Matter).
741-756.
1984
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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
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MANY-ELECTRON MULTIPLET EFFECTS IN THE OPTICAL-SPECTRA OF NIO, COO AND MNO.
Solid State Communications.
265-269.
1984
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MANY-ELECTRON MULTIPLET EFFECTS IN THE SPECTRA OF 3D IMPURITIES IN HETEROPOLAR SEMICONDUCTORS.
Physical Review B (Condensed Matter).
3430-3455.
1984
-
THEORY OF THE BAND-GAP ANOMALY IN ABC2 CHALCOPYRITE SEMICONDUCTORS.
Physical Review B.
1882-1906.
1984
-
ELECTRONIC-STRUCTURE OF SUBSTITUTIONAL 3D TRANSITION ATOM IMPURITIES IN SILICON.
Physica A: Statistical Mechanics and its Applications.
185-187.
1983
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ELECTRONIC-STRUCTURE OF SUBSTITUTIONAL CHALCOGEN IMPURITIES IN SILICON.
Physical Review B.
4909-4923.
1983
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ELECTRONIC-STRUCTURE OF THE TERNARY CHALCOPYRITE SEMICONDUCTORS CUA1S2, CUGAS2, CUINS2, CUA1SE2, CUGASE2, AND CUINSE2.
Physical review B: Condensed matter and materials physics.
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 and Technology B Microelectronics and Nanometer Structures.
610-612.
1983
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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
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SUBSTITUTIONAL 3D IMPURITIES IN SILICON - A SELF-REGULATING SYSTEM.
Solid State Communications.
343-346.
1983
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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
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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
-
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.
2785-2789.
1981
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INITIAL-STAGE OF FORMATION OF A METAL-SEMICONDUCTOR INTERFACE - AL ON GAAS(110).
Journal of Vacuum Science and Technology.
690-692.
1981
-
QUASI BANDS IN GREENS-FUNCTION DEFECT MODELS.
Physical Review B (Condensed Matter).
5913-5931.
1981
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SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS.
Physical Review B (Condensed Matter).
5048-5079.
1981
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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
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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
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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 (Condensed Matter).
4850-4863.
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.
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.
456-460.
1977
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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
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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
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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.
457-459.
1976
-
BAND-STRUCTURE OF ONE-DIMENSIONAL METALLIC (SN)X CRYSTAL.
Journal of Chemical Physics.
4854-4860.
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
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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
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SEMIEMPIRICAL LCAO CALCULATIONS OF ELECTRONIC AND DYNAMICAL PROPERTIES OF ALPHA AND GAMMA NITROGEN CRYSTALS AND NITROGEN AGGREGATES.
Molecular Physics.
713-727.
1974
-
ITERATIVE EXTENDED HUCKEL CALCULATION ON HEXAGONAL BORON NITRIDE.
Solid State Communications.
1727-1730.
1972
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NONLINEAR BEHAVIOR OF SOLUTIONS ILLUMINATED BY A RUBY-LASER.
Journal of Chemical Physics.
3558-+.
1972
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Origin of band gaps in 3d perovskite oxides..
Nature Communications.
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