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List of works by Chris G. Van de Walle

A pathway to p-type wide-band-gap semiconductors

Absolute deformation potentials and band alignment of wurtzite ZnO, MgO, and CdO

scholarly article in Physical Review B, vol. 75 no. 12, March 2007

Acceptor doping in ZnSe versus ZnTe

Advances in electronic structure methods for defects and impurities in solids

Alternative sources of p-type conduction in acceptor-doped ZnO

Arsenic impurities in GaN

scholarly article by Chris G Van de Walle & J. Neugebauer published 21 February 2000 in Applied Physics Letters

Atomic and Electronic Structure of Si-Ge Superlattices

scientific article published in Physical Review Letters

Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials

Atomic and electronic structure ofCaSi2/Si interfaces

scientific article published on 01 May 1991

Atomic arrangement at the AlN/SiC interface

scientific article published on 01 March 1996

Atomic geometry and electronic structure of native defects in GaN

article

Auger recombination rates in nitrides from first principles

article by Kris T. Delaney et al published 11 May 2009 in Applied Physics Letters

BaSnO3 as a channel material in perovskite oxide heterostructures

article published in 2016

Band alignments and polarization properties of BN polymorphs

Band bowing and band alignment in InGaN alloys

Band discontinuities at heterojunctions between crystalline and amorphous silicon

Band lineups and deformation potentials in the model-solid theory

scientific article

Band offsets at interfaces between HgTe, CdTe, and InSb

article

Band parameters and strain effects in ZnO and group-III nitrides

Carbon-nitrogen molecules in GaAs and GaP

scholarly article in Physical Review B, vol. 77 no. 19, May 2008

Causes of incorrect carrier-type identification in van der Pauw–Hall measurements

article published in 2008

Chemical trends for acceptor impurities in GaN

article by Jörg Neugebauer & Chris G Van de Walle published March 1999 in Journal of Applied Physics

Clean and As-Covered Zinc-Blende GaN (001) Surfaces: Novel Surface Structures and Surfactant Behavior

scientific article published in Physical Review Letters

Comment on "Electron Paramagnetic Resonance of Molecular Hydrogen in Silicon"

scientific article published in Physical Review Letters

Comment on ‘‘Heterojunction valence-band-discontinuity dependence on face orientation’’

scientific article published on 01 March 1988

Comment on ‘‘Reduction of hot electron degradation in metal oxide semiconductor transistors by deuterium processing’’ [Appl. Phys. Lett. 68, 2526 (1996)]

article

Computational studies of conductivity in wide-band-gap semiconductors and oxides ⬇️

scientific article published on January 24, 2008

Conductivity and transparency of TiO2from first principles

Confinement effects on valence-subband character and polarization anisotropy in (112¯2) semipolar InGaN/GaN quantum wells

DX-center formation in wurtzite and zinc-blendeAlxGa1−xN

scholarly article in Physical Review B, vol. 57 no. 4, January 1998

Decomposition mechanism and the effects of metal additives on the kinetics of lithium alanate ⬇️

scientific article published on January 25, 2012

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

scientific article published in Physical Review Letters

Defect analysis and engineering in ZnO

article

Defect identification based on first-principles calculations for deep level transient spectroscopy

Defects, doping, and interfaces in III-V nitrides

Dehydrogenation of AlH3 via the Vacancy Clustering Mechanism

Determination of Internal Loss in Nitride Lasers from First Principles

article published in 2010

Diffusivity of native defects in GaN

article published in 2004

Distributed surface donor states and the two-dimensional electron gas at AlGaN/GaN heterojunctions

Distribution of donor states on etched surface of AlGaN/GaN heterostructures

Dopants and defects in GaN

Doping limits in ZnSe

Doping of AlxGa1−xN

article published in 1998

Doping of AlxGa1−xN alloys

Effect of transition-metal additives on hydrogen desorption kinetics of MgH2

Effects of an Electrically Conducting Layer at the Zinc Oxide Surface

article

Effects of biaxial stress and layer thickness on octahedral tilts in LaNiO3

Effects of cationdstates on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors

scholarly article in Physical Review B, vol. 74 no. 4, July 2006

Effects of doping on the lattice parameter of SrTiO3

article published in 2012

Effects of impurities on the lattice parameters of GaN

article

Effects of strain on the band structure of group-III nitrides

scholarly article in Physical Review B, vol. 90 no. 12, September 2014

Electrical compensation mechanism in fluorine-doped SnO2

Electrically active Er doping in InAs, In0.53Ga0.47As, and GaAs

Electronic and protonic conduction in LaFeO3

article published in 2017

Electronic materials theory: Interfaces and defects

Electronic properties of the (100) (Si)/(Ge) strained-layer superlattices

article

Electronic structure and phase stability ofGaAs1−xNxalloys

article

Electronic structure of nitride surfaces

Electrostatic carrier doping of GdTiO3/SrTiO3 interfaces

Electrostatic interactions between charged defects in supercells

Energetic, spatial, and momentum character of the electronic structure at a buried interface: The two-dimensional electron gas between two metal oxides

scholarly article in Physical Review B, vol. 93 no. 24, June 2016

Energetics and Vibrational Frequencies of InterstitialH2Molecules in Semiconductors

scientific article published in Physical Review Letters

Energetics and vibrational frequencies of interstitial H2 molecules in semiconductors

article

Energetics of bond-centered hydrogen in strained Si-Si bonds

scientific article published on 01 January 1995

Energies of various configurations of hydrogen in silicon

article

Energy levels of isolated interstitial hydrogen in silicon

scholarly article in Physical Review B, vol. 64 no. 12, September 2001

Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1–x)S2x Alloys

Entropy-Driven Stabilization of a Novel Configuration for Acceptor-Hydrogen Complexes in GaN

scientific article published in Physical Review Letters

Erratum: Energies of various configurations of hydrogen in silicon [Phys. Rev. B49, 4579 (1994)]

scholarly article published in Physical Review B

Erratum: Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory [Phys. Rev. B80, 184110 (2009)]

scholarly article published in Physical Review B

Erratum: “Auger recombination rates in nitrides from first principles” [Appl. Phys. Lett. 94, 191109 (2009)]

scholarly article published in Applied Physics Letters

Exchange of deeply trapped and interstitial hydrogen in silicon

scholarly article in Physical Review B, vol. 59 no. 8, February 1999

Experimental electronic structure of In2O3and Ga2O3

First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites

First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO

scientific article published in Physical Review Letters

First-Principles Investigations of Acceptors in ZnSe

First-Principles Optical Spectra forFCenters in MgO

scientific article published in Physical Review Letters

First-Principles Surface Phase Diagram for Hydrogen on GaN Surfaces

scientific article published in Physical Review Letters

First-principles calculations for defects and impurities: Applications to III-nitrides

article by Chris G Van de Walle & Jörg Neugebauer published 15 April 2004 in Journal of Applied Physics

First-principles calculations for point defects in solids

article by Christoph Freysoldt et al published 28 March 2014 in Reviews of Modern Physics

First-principles calculations of diffusion coefficients: Hydrogen in silicon

scientific article published in Physical Review Letters

First-principles calculations of hyperfine parameters

scientific article published on 01 February 1993

First-principles calculations of solubilities and doping limits: Li, Na, and N in ZnSe

scientific article published on 01 April 1993

First-principles investigation of visible light emission from silicon-based materials

scientific article published in Physical Review Letters

First-principles investigations of F and Cl impurities in NaAlH4

First-principles studies of beryllium doping of GaN

article by Chris G Van de Walle et al published 8 June 2001 in Physical Review B

First-principles study of direct and indirect optical absorption in BaSnO3

First-principles study of native point defects in ZnO

article by A. F. Kohan et al published 1 June 2000 in Physical Review B

First-principles study of the formation and migration of native defects inNaAlH4

scholarly article in Physical Review B, vol. 80 no. 22, December 2009

Fluorine-silicon reactions and the etching of crystalline silicon

scientific article published in Physical Review Letters

Formation and migration of charged native point defects inMgH2: First-principles calculations

scholarly article in Physical Review B, vol. 80 no. 6, August 2009

Free-carrier absorption in nitrides from first principles

article by Emmanouil Kioupakis et al published 2 June 2010 in Physical Review B

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

scientific article published in Physical Review Letters

Fundamentals of zinc oxide as a semiconductor

Gallium vacancies and the yellow luminescence in GaN

scholarly article by Jörg Neugebauer & Chris G Van de Walle published 22 July 1996 in Applied Physics Letters

Gallium vacancy complexes as a cause of Shockley-Read-Hall recombination in III-nitride light emitters

scholarly article by Cyrus E. Dreyer et al published 4 April 2016 in Applied Physics Letters

Growth of In-doped ZnO films by metalorganic chemical vapor deposition on GaN(0001) templates

HYDROGEN IN SEMICONDUCTORS

High optical polarization ratio from semipolar (202¯1¯) blue-green InGaN/GaN light-emitting diodes

High-voltage field effect transistors with wide-bandgap β-Ga2O3 nanomembranes

article

Homoepitaxial growth and characterization of ZnO(0001) thin films grown by metalorganic chemical vapor epitaxy

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN.

scientific article

Hybrid functional study of native point defects and impurities in ZnGeN2

Hydrogen as a Cause of Doping in Zinc Oxide

scientific article

Hydrogen as a shallow center in semiconductors and oxides

article by Chris G Van de Walle published January 2003 in Physica Status Solidi B

Hydrogen doping in indium oxide: An ab initio study

scholarly article by Sukit Limpijumnong et al published 9 November 2009 in Physical Review B

Hydrogen in GaN: Novel Aspects of a Common Impurity

scientific article published in Physical Review Letters

Hydrogen in oxides and nitrides: unexpected physics and impact on devices

Hydrogen in semiconductors and insulators

Hydrogen in silicon: Fundamental properties and consequences for devices

Hydrogen multicentre bonds

scientific article

Hydrogen passivation effect in nitrogen-doped ZnO thin films

Hydrogen passivation of impurities in Al(2)O(3).

scientific article

Hydrogen states in silicon

Hydrogen-induced metastable changes in the electrical conductivity of polycrystalline silicon

scientific article published in Physical Review Letters

Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study

scholarly article in Physical Review B, vol. 80 no. 21, December 2009

Hydrogen-related defects in ZnO studied by infrared absorption spectroscopy

scholarly article in Physical Review B, vol. 66 no. 16, October 2002

Identification of hydrogen configurations inp-type GaN through first-principles calculations of vibrational frequencies

article

Impact of Group-II Acceptors on the Electrical and Optical Properties of GaN

Impact of carbon and nitrogen impurities in high-κ dielectrics on metal-oxide-semiconductor devices

Impact of native defects in high-k dielectric oxides on GaN/oxide metal-oxide-semiconductor devices

Indirect Auger recombination as a cause of efficiency droop in nitride light-emitting diodes

article by Emmanouil Kioupakis et al published 18 April 2011 in Applied Physics Letters

Indium incorporation and emission properties of nonpolar and semipolar InGaN quantum wells

scholarly article by Yuji Zhao et al published 14 May 2012 in Applied Physics Letters

Indium versus hydrogen-terminated GaN(0001) surfaces: Surfactant effect of indium in a chemical vapor deposition environment

scholarly article by John E. Northrup & Chris G Van de Walle published 24 May 2004 in Applied Physics Letters

Influence of Mg-doped barriers on semipolar (202¯1) multiple-quantum-well green light-emitting diodes

Influence of polarity on carrier transport in semipolar (2021¯) and (202¯1) multiple-quantum-well light-emitting diodes

Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory

article

Interfacial Cation-Defect Charge Dipoles in Stacked TiO2/Al2O3 Gate Dielectrics

scientific article

Interplay of polarization fields and Auger recombination in the efficiency droop of nitride light-emitting diodes

Introduction

Inverted Order of Acceptor and Donor Levels of Monatomic Hydrogen in Silicon

scientific article published in Physical Review Letters

Inverted order of acceptor and donor levels of monatomic hydrogen in silicon

scientific article published in Physical Review Letters

Ion-Transport Engineering of Alkaline-Earth Hydrides for Hydride Electrolyte Applications

Johnson, Herring, and Van de Walle Reply:

scientific article published in Physical Review Letters

LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2

Large and composition-dependent band gap bowing in InxGa1−xN alloys

article

LiH as a Li+ and H− ion provider ⬇️

Mechanism for the decomposition of lithium borohydride ⬇️

Mechanisms for the decomposition and dehydrogenation of Li amide/imide ⬇️

scholarly article in Physical Review B, vol. 85 no. 6, February 2012

Mechanisms of dopant impurity diffusion in silicon

article

Microscopic origins of surface states on nitride surfaces

article by Chris G Van de Walle & David Segev published 15 April 2007 in Journal of Applied Physics

Microscopic structure of the hydrogen-boron complex in crystalline silicon

scientific article published on 01 May 1989

Microscopic structure of the hydrogen-phosphorus complex in crystalline silicon

scientific article published on 01 February 1990

Monolayer to Bulk Properties of Hexagonal Boron Nitride

Mutual Passivation of Electrically Active and Isovalent Impurities in Dilute Nitrides

scientific article published in Physical Review Letters

Nanomembrane β-Ga 2 O 3 high-voltage field effect transistors

article

Native defects and self-compensation in ZnSe

scientific article published on 01 May 1992

Native point defects and dangling bonds in α-Al2O3

Native point defects in ZnO

scholarly article in Physical Review B, vol. 76 no. 16, October 2007

Native point defects inLaAlO3: A hybrid functional study

article

Near-infrared absorption and semimetal-semiconductor transition in 2nm ErAs nanoparticles embedded in GaAs and AlAs

New insights into the role of native point defects in ZnO

article published in 2006

Nitrogen doping in ZnSe and ZnTe

Optical characterization and band offsets in ZnSe-ZnSxSe1−xstrained-layer superlattices

scientific article published on 01 July 1988

Optimizing optical absorption of TiO2 by alloying with TiS2

Origin and passivation of fixed charge in atomic layer deposited aluminum oxide gate insulators on chemically treated InGaAs substrates

scholarly article by Byungha Shin et al published 12 April 2010 in Applied Physics Letters

Origins of optical absorption and emission lines in AlN

Oxygen vacancies in ZnO

Performance and optical gain characteristic of InGaN MQW laser diodes

Phase transformations upon doping in WO3.

scientific article published in June 2017

Phonon-Assisted Optical Absorption in Silicon from First Principles

scientific article published in Physical Review Letters

Physics and chemistry of hydrogen in the vacancies of semiconductors

scholarly article in Physical Review B, vol. 68 no. 8, August 2003

Point-defect kinetics in α - and γ -MgH 2

Point-defect-mediated dehydrogenation of AlH3

Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells

Polarization-Driven Topological Insulator Transition in aGaN/InN/GaNQuantum Well

scientific article published in Physical Review Letters

Posner molecules: from atomic structure to nuclear spins

scientific article published on 30 January 2018

Properties of In-Doped ZnO Films Grown by Metalorganic Chemical Vapor Deposition on GaN(0001) Templates

Pseudopotential Pseudocredit

Publisher’s Note: “High optical polarization ratio from semipolar ((202¯1¯)) blue-green InGaN/GaN light-emitting diodes” [Appl. Phys. Lett. 99, 051109 (2011)]

Quantum computing with defects

Role of Atomic Multiplets in the Electronic Structure of Rare-Earth Semiconductors and Semimetals

scientific article published in Physical Review Letters

Role of charged defects and impurities in kinetics of hydrogen storage materials: A first-principles study

article by Amra Peles & Chris G Van de Walle published 4 December 2007 in Physical Review B

Role of hydrogen in doping of GaN

Role of hydrogen in surface reconstructions and growth of GaN

Role of native defects in wide-band-gap semiconductors

scientific article published in Physical Review Letters

Role of nitrogen vacancies in the luminescence of Mg-doped GaN

Role of strain in polarization switching in semipolar InGaN/GaN quantum wells

Room-temperature continuous-wave operation of InGaN multiple-quantum-well laser diodes with an asymmetric waveguide structure

Self-Compensation and Doping Problems in ZnSe

Self-consistent band-gap corrections in density functional theory using modified pseudopotentials

scholarly article in Physical Review B, vol. 75 no. 3, January 2007

Shallow versus deep nature of Mg acceptors in nitride semiconductors

scientific article published on 13 April 2012

Silicon-hydrogen bonding and hydrogen diffusion in amorphous silicon

scientific article published on 01 April 1995

Small valence-band offsets at GaN/InGaN heterojunctions

Solubilities, defect reactions and doping limits in ZnSe

Sources of Electrical Conductivity inSnO2

scientific article published in Physical Review Letters

Sources of unintentional conductivity in InN

Spin-polarized calculations and hyperfine parameters for hydrogen or muonium in GaAs

scientific article published on 01 February 1993

Spinning up quantum defects in 2D materials

scientific article published on 01 May 2020

Stability and mobility of native point defects in AlH3

article

Stability, diffusivity, and vibrational properties of monatomic and molecular hydrogen in wurtzite GaN

article

Strain and the interpretation of band-lineup measurements

scientific article published in Physical Review Letters

Strain effects and band parameters in MgO, ZnO, and CdO

Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN

Strained-layer interfaces between II–VI compound semiconductors

article published in 1988

Strategies for Controlling the Conductivity of Wide-Band-Gap Semiconductors

Stretched-exponential relaxation modeled without invoking statistical distributions

scientific article published on 01 May 1996

Structural and electronic properties of Ga2O3-Al2O3 alloys

Structural identification of hydrogen and muonium centers in silicon: First-principles calculations of hyperfine parameters

scientific article published in Physical Review Letters

Structural origins of the properties of rare earth nickelate superlattices

scholarly article in Physical Review B, vol. 87 no. 6, February 2013

Structure and energetics of nitride surfaces under MOCVD growth conditions

Structure and properties of hydrogen-impurity pairs in elemental semiconductors

scientific article published in Physical Review Letters

Structure, energetics, and dissociation of Si-H bonds at dangling bonds in silicon

scientific article published on 01 May 1994

Structure, energetics, and vibrational properties of Si-H bond dissociation in silicon

article

Sub-band-gap absorption in Ga2O3

Summary Abstract: Theoretical investigations of fluorine–silicon systems

Surface reconstructions on InN and GaN polar and nonpolar surfaces

article by David Segev & Chris G Van de Walle published February 2007 in Surface Science

Technology development & design for 22 nm InGaAs/InP-channel MOSFETs

Temperature and carrier-density dependence of Auger and radiative recombination in nitride optoelectronic devices

The Particle‐Size Dependence of the Activation Energy for Decomposition of Lithium Amide ⬇️

scientific article published on July 5, 2011

Theoretical aspects of hydrogen in crystalline semiconductors

Theoretical calculations of heterojunction discontinuities in the Si/Ge system

scientific article

Theoretical calculations of semiconductor heterojunction discontinuities

Theoretical study of Schottky-barrier formation at epitaxial rare-earth-metal/semiconductor interfaces

scholarly article in Physical Review B, vol. 81 no. 16, April 2010

Theoretical study of Si/Ge interfaces

Theoretical study of band offsets at semiconductor interfaces

scientific article published on 01 May 1987

Theoretical study of the structural and electronic properties of strained ErAs

scholarly article in Physical Review B, vol. 77 no. 23, June 2008

Theory and Modeling of Oxide Semiconductors

Theory of Hydrogen Diffusion and Reactions in Crystalline Silicon

scientific article published in Physical Review Letters

Theory of defects, impurities, and doping in ZnSe

Theory of doping and defects in III–V nitrides

Theory of hydrogen diffusion and reactions in crystalline silicon

scientific article published on 01 May 1989

Three-Dimensional Spin Texture in Hybrid Perovskites and Its Impact on Optical Transitions

scientific article published on 18 May 2018

Tin dioxide from first principles: Quasiparticle electronic states and optical properties

article by A. Schleife et al published 18 January 2011 in Physical Review B

Tuning bad metal and non-Fermi liquid behavior in a Mott material: Rare-earth nickelate thin films

scientific article

Tutorial: Defects in semiconductors—Combining experiment and theory

Unexpectedly Strong Auger Recombination in Halide Perovskites

Universal alignment of hydrogen levels in semiconductors and insulators

Universal alignment of hydrogen levels in semiconductors, insulators and solutions.

scientific article published in June 2003

Vacancy defects in indium oxide: An ab-initio study

scholarly article by Pakpoom Reunchan et al published May 2011 in Current Applied Physics

sComment on ``Surface silicon-deuterium bond energy from gas-phase equilibration''

scholarly article in Physical Review B, vol. 55 no. 19, May 1997

‘‘Absolute’’ deformation potentials: Formulation and ab initio calculations for semiconductors

scientific article published in Physical Review Letters

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