C. Walle

发表

Hybrid functional calculations of point defects and hydrogen inSrZrO3

L. Weston, A. Janotti, X. Cui, 2014 .

Theoretical study of Si/Ge interfaces

R. Martin, C. Walle, 1985 .

Oxygen vacancies in ZnO

A. Janotti, C. Walle, 2005 .

Effects of carbon on the electrical and optical properties of InN, GaN, and AlN

Anderson Janotti, John L. Lyons, A. Janotti, 2014 .

Energy levels of isolated interstitial hydrogen in silicon

C. Walle, C. Herring, N. Johnson, 2001 .

First-principles study of native point defects in ZnO

G. Ceder, C. Walle, D. Morgan, 2000 .

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

C. Walle, J. Neugebauer, 2004 .

Quantum computing with defects

A. Janotti, C. Walle, D. Awschalom, 2013 .

Fluorine-silicon reactions and the etching of crystalline silicon.

F. Mcfeely, C. Walle, S. Pantelides, 1988 .

First-principles calculations for point defects in solids

G. Kresse, A. Janotti, C. Walle, 2014 .

Band discontinuities at heterojunctions between crystalline and amorphous silicon

C. Walle, L. Yang, 1995 .

Iron as a source of efficient Shockley-Read-Hall recombination in GaN

Georg Kresse, Saulius Marcinkevicius, Martijn Marsman, 2016 .

Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides

David Vanderbilt, Anderson Janotti, Cyrus E. Dreyer, 2016, 1605.07629.

Role of hydrogen in doping of GaN

Jörg Neugebauer, Chris G. Van de Walle, C. Walle, 1996 .

Fundamentals of zinc oxide as a semiconductor

Anderson Janotti, Chris G. Van de Walle, A. Janotti, 2009 .

First-principles studies of beryllium doping of GaN

Jörg Neugebauer, Chris G. Van de Walle, C. Walle, 2001 .

Effects of impurities on the lattice parameters of GaN

C. Walle, 2003 .

COMMENT ON: REDUCTION OF HOT ELECTRON DEGRADATION IN METAL OXIDE SEMICONDUCTOR TRANSISTORS BY DEUTERIUM PROCESSING BY LYDING ET AL.

C. Walle, W. Jackson, 1996 .

Effects of hole localization on limiting p-type conductivity in oxide and nitride semiconductors

A. Janotti, C. Walle, J. L. Lyons, 2014 .

Interactions between nitrogen, hydrogen, and gallium vacancies inGaAs1−xNxalloys

S. Kurtz, Suhuai Wei, A. Janotti, 2003 .

Khang Hoang, Chris G. Van de Walle, C. Walle, 2009 .

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

C. Walle, J. Sander, L. Ismer, 2016 .

Reconstructions and origin of surface states on AlN polar and nonpolar surfaces

A. Janotti, C. Walle, M. Miao, 2009 .

Defects, Impurities and Doping Levels in Wide-Band-Gap Semiconductors

C. Walle, J. Neugebauer, 1996 .

Origins of Fermi-level pinning on GaN and InN polar and nonpolar surfaces

C. Walle, D. Segev, 2006 .

Step-flow growth of ZnO(0 0 0 1) on GaN(0 0 0 1) by metalorganic chemical vapor epitaxy

S. Denbaars, C. Walle, U. Mishra, 2008 .

New insights into the role of native point defects in ZnO

A. Janotti, C. Walle, 2006 .

Theory of Point Defects and Complexes in GaN

C. Walle, J. Neugebauer, 1995 .

Solubilities, defect reactions and doping limits in ZnSe

C. Walle, S. Pantelides, G. Neumark, 1992 .

Nitrogen doping in ZnSe and ZnTe

C. Walle, D. Laks, 1995 .

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

A. Janotti, C. Walle, 2007 .

Point Defects and Impurities in III-Nitride Bulk and Thin Film Heterostructures

C. Walle, C. Dreyer, 2014 .

ENERGETICS AND VIBRATIONAL FREQUENCIES OF INTERSTITIAL H2 MOLECULES IN SEMICONDUCTORS

C. Walle, 1998 .

Hydrogenated vacancies and hidden hydrogen in SrTiO3

A. Janotti, C. Walle, J. Varley, 2014 .

Chapter 2 - Isolated Monatomic Hydrogen in Silicon

C. Walle, N. Johnson, 1999 .

Doping of Aigan Alloys

C. Stampfl, C. Walle, J. Neugebauer, 1998 .

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

C. Walle, U. Mishra, M. Miao, 2010 .

Defects and defect reactions in semiconductor nitrides

C. Stampfl, C. Walle, J. Neugebauer, 1999 .

Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN$_2$ and MgSiN$_2$

C. Walle, S. Poncé, F. Giustino, 2022, 2205.06193.

HYDROGEN IN SILICON : FUNDAMENTAL PROPERTIES AND CONSEQUENCES FOR DEVICES

C. Walle, 1998 .

Properties of ZnO(0001) layers grown by metalorganic chemical vapor deposition on GaN(0001) templates

S. Denbaars, C. Walle, U. Mishra, 2008 .

Metalorganic chemical vapor deposition of ZnO(0001) thin films on GaN(0001) templates and ZnO(0001) substrates

S. Denbaars, C. Walle, U. Mishra, 2008 .

Native point defects in ZnO

A. Janotti, C. Walle, 2007 .

Hybrid functional calculations of D X centers in AlN and GaN

A. Janotti, C. Walle, J. L. Lyons, 2014 .

Hydrogen passivation effect in nitrogen-doped ZnO thin films

C. Walle, S. Zhang, S. Asher, 2005 .

Hybrid functional studies of the oxygen vacancy in TiO 2

Georg Kresse, Patrick Rinke, Joel B. Varley, 2010 .

Nature and evolution of the band-edge states in MoS 2 : From monolayer to bulk

A. Janotti, C. Walle, H. Peelaers, 2014 .

Native defects and impurities in InN: First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials

C. Stampfl, C. Walle, P. Krüger, 2000 .

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

C. Walle, S. Limpijumnong, 2003 .

Ambipolar doping in SnO

A. Janotti, C. Walle, A. Schleife, 2013 .

Coherent Control of a Nuclear Spin via Interactions with a Rare-Earth Ion in the Solid State

C. Walle, M. Raha, C. Phenicie, 2022, PRX Quantum.

Theory of doping and defects in III–V nitrides

C. Stampfl, C. Walle, J. Neugebauer, 1998, cond-mat/9810385.

Unusual Formation of Point-Defect Complexes in the Ultrawide-Band-Gap Semiconductor β−Ga2O3

Jared M. Johnson, D. Muller, C. Walle, 2019, Physical Review X.

CLEAN AND AS-COVERED ZINC-BLENDE GAN(001) SURFACES : NOVEL SURFACE STRUCTURES AND SURFACTANT BEHAVIOR

M. Scheffler, C. Walle, J. Neugebauer, 1997, cond-mat/9705111.

New Model for “Stretched Exponential” Relaxation

C. Walle, 1996 .

Shallow donor state of hydrogen in indium nitride

C. Walle, E. Davis, R. Lichti, 2003 .

Controlling the density of the two-dimensional electron gas at the SrTiO 3 /LaAlO 3 interface

A. Janotti, C. Walle, L. Gordon, 2012, 1212.5947.

Small polarons and point defects in barium cerate

A. Janotti, C. Walle, M. W. Swift, 2015 .

Hydrogen donors in SnO 2 studied by infrared spectroscopy and first-principles calculations

A. Janotti, C. Walle, J. Varley, 2010 .

Point defects, impurities, and small hole polarons in GdTiO$_3$

A. Janotti, C. Walle, K. Krishnaswamy, 2016 .

Role of Si and Ge as impurities in ZnO

A. Janotti, C. Walle, J. L. Lyons, 2009 .

First-principles study of high-field-related electronic behavior of group-III nitrides

C. Walle, D. Jena, Q. Yan, 2014 .

Limitations to the room temperature mobility of two- and three-dimensional electron liquids in SrTiO3

C. Walle, S. Stemmer, T. Cain, 2015 .

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

A. Janotti, C. Walle, C. Dreyer, 2015 .

BAND OFFSETS AT STRAINED-LAYER INTERFACES

C. Walle, 1987 .

Observation by resonant angle-resolved photoemission of a critical thickness for 2-dimensional electron gas formation in SrTiO$_3$ embedded in GdTiO$_3$

A. Janotti, C. Walle, S. Stemmer, 2015, 1508.03324.

C. Walle, F. Börrnert, R. Helbig, 2002 .

Atomic Structure of CaSi 2 /Si Interfaces

C. Walle, 1989 .

Hydrogen states in silicon

C. Walle, 1998 .

Heterojunction band offset engineering

Alfonso Franciosi, Chris G. Van de Walle, C. Walle, 1996 .

Intrinsic and extrinsic causes of electron accumulation layers on InAs surfaces

A. Janotti, C. Walle, J. Weber, 2010 .

Impact of electric-field-dependent dielectric constants on two-dimensional electron gases in complex oxides

A. Janotti, C. Walle, Anna Sarwe, 2015 .

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

F. Bechstedt, A. Janotti, C. Walle, 2011 .

Electrostatic carrier doping of GdTiO3/SrTiO3 interfaces

Dmitri O. Klenov, A. Janotti, C. Walle, 2011, 1111.4684.

Carbon-nitrogen molecules in GaAs and GaP

A. Janotti, C. Walle, P. Reunchan, 2008 .

Vacancies and small polarons in SrTiO 3

A. Janotti, C. Walle, J. Varley, 2014 .

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

C. Walle, C. G. Van de Walle, 2008 .

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

A. Janotti, C. Walle, Min‐Sik Park, 2009 .

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

A. Janotti, C. Walle, D. Segev, 2007 .

Formation and migration of charged native point defects in MgH 2 : First-principles calculations

A. Janotti, C. Walle, Min‐Sik Park, 2009 .

Acceptor doping in ZnSe versus ZnTe

Sokrates T. Pantelides, Chris G. Van de Walle, Gertrude F. Neumark, 1993 .

The ternary system Au–Mn–Sb and the AuMnSn1−xSbx phase

C. Walle, A. Kjekshus, L. Offernes, 2003 .

Doping limits in ZnSe

C. Walle, D. Laks, 1993 .

Oxygen vacancies and donor impurities in β-Ga2O3

Joel B. Varley, Anderson Janotti, J. R. Weber, 2010 .

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

A. Bostwick, E. Rotenberg, A. Gloskovskii, 2015, 1508.01832.

Insulating state of ultrathin epitaxial LaNiO{sub 3} thin films detected by hard x-ray photoemission

A. Janotti, C. Walle, S. Stemmer, 2011 .

Defects in AlN as candidates for solid-state qubits

A. Janotti, C. Walle, J. Varley, 2016 .

Origins of optical absorption and emission lines in AlN

M. Scheffler, A. Janotti, C. Walle, 2014 .

Gallium vacancies and the yellow luminescence in GaN

Jörg Neugebauer, Chris G. Van de Walle, C. Walle, 1996 .

Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation

Catherine Stampfl, C. Stampfl, C. Walle, 1999 .

Dehydrogenation of AlH3 via the Vacancy Clustering Mechanism

A. Janotti, C. Walle, L. Ismer, 2012 .

Doping of AlxGa1−xN alloys

Jörg Neugebauer, Chris G. Van de Walle, Catherine Stampfl, 1999 .

Small hole polarons in rare-earth titanates

A. Janotti, C. Walle, S. Stemmer, 2015 .

Deep donor state of the copper acceptor as a source of green luminescence in ZnO

A. Janotti, C. Walle, J. L. Lyons, 2017 .

Theoretical aspects of hydrogen in crystalline semiconductors

C. Walle, 1991 .

Exchange of deeply trapped and interstitial hydrogen in silicon

J. B. Adams, C. Walle, B. Tuttle, 1999 .

ENERGETICS AND ELECTRONIC STRUCTURE OF STACKING FAULTS IN ALN, GAN, AND INN

Chris G. Van de Walle, Catherine Stampfl, C. Stampfl, 1998 .

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

Qimin Yan, Matthias Scheffler, Anderson Janotti, 2012 .

Electronic materials theory: Interfaces and defects

C. Walle, 2003 .

Experimental electronic structure of In2O3 and Ga2O3

C. Walle, R. Uecker, D. Schmeißer, 2011 .

Native point defects and dangling bonds in α-Al2O3

A. Janotti, C. Walle, Minseok Choi, 2013 .

Defects in Germanium

A. Janotti, C. Walle, C. G. Van de Walle, 2015 .

LiH as a Li + and H − ion provider

C. Walle, K. Hoang, 2013, 1412.6208.

First-principles investigations of F and Cl impurities in NaAlH4

A. Janotti, C. Walle, A. Peles, 2009 .

Theory of hydrogen interactions with amorphous silicon

C. Walle, B. Tuttle, 1999 .

Carbon impurities and the yellow luminescence in GaN

Anderson Janotti, John L. Lyons, A. Janotti, 2010 .

First-principles study of vacancy-assisted impurity diffusion in ZnO

A. Janotti, C. Walle, J. L. Lyons, 2014 .

Strain effects on the electronic structure of SrTiO3: Toward high electron mobilities

A. Janotti, C. Walle, D. Steiauf, 2011 .

Theoretical study of band offsets at semiconductor interfaces

R. Martin, C. Walle, 1988 .

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

A. Janotti, C. Walle, J. L. Lyons, 2013 .

Role of oxygen vacancies in crystalline WO3

A. Janotti, C. Walle, Wennie Wang, 2016 .

Brittle fracture toughnesses of GaN and AlN from first-principles surface-energy calculations

A. Janotti, C. Walle, C. Dreyer, 2015 .

Effects of doping on the lattice parameter of SrTiO3

Susanne Stemmer, Bharat Jalan, Anderson Janotti, 2012 .

Chapter One - Theory and Modeling of Oxide Semiconductors

A. Janotti, C. Walle, J. L. Lyons, 2013 .

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

A. Gossard, C. Walle, K. Delaney, 2008 .

Doping of AlxGa1−xN

Chris G. Van de Walle, Catherine Stampfl, C. Stampfl, 1998 .

Effects of strain on the optical and vibrational properties of ZnSe-ZnSxSe1-x strained-layer superlattices

C. Walle, K. Shahzad, D. Olego, 1990 .

Theory of Native Point Defects and Impurities in InN

A. Janotti, C. Walle, 2009 .

Band offsets in complex-oxide thin films and heterostructures of SrTiO3/LaNiO3 and SrTiO3/GdTiO3 by soft and hard X-ray photoelectron spectroscopy

A. Bostwick, A. Gloskovskii, A. Janotti, 2013 .

Defects at Ge/oxide and III-V/oxide interfaces

A. Janotti, C. Walle, J. L. Lyons, 2013 .

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

A. Janotti, C. Walle, A. Roy, 2013 .

Band alignments between SmTiO3, GdTiO3, and SrTiO3

C. Walle, R. Wallace, S. Stemmer, 2016 .

Role of hydrogen in surface reconstructions and growth of GaN

C. Walle, J. Neugebauer, 2002 .

Electronic structure of nitride surfaces

C. Walle, D. Segev, 2007 .

Surface structures, surfactants and diffusion at cubic and wurtzite GaN

M. Scheffler, C. Walle, J. Neugebauer, 1998 .

Microscopic origins of surface states on nitride surfaces

Chris G. Van de Walle, David Segev, C. Walle, 2007 .

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

C. Walle, J. Northrup, 2004 .

Structure and energetics of nitride surfaces under MOCVD growth conditions

C. Walle, J. Neugebauer, 2003 .

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

M. Scheffler, C. Walle, P. Rinke, 2010 .

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

M. Scheffler, C. Walle, P. Rinke, 2012 .

Native Point Defects and Doping in ZnO

A. Janotti, C. Walle, 2011 .

Chapter 16 Theory of Isolated Interstitial Hydrogen and Muonium in Crystalline Semiconductors

C. Walle, 1991 .

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

M. Scheffler, C. Walle, P. Rinke, 2009 .

Energetics and vibrational frequencies of interstitial H2 molecules in semiconductors

C. Walle, J. Goss, 1998 .

Controlling n-Type Doping in MoO3

C. Walle, M. Chabinyc, H. Peelaers, 2017 .

Defect analysis and engineering in ZnO

Chris G. Van de Walle, C. Walle, 2001 .

BaSnO3 as a channel material in perovskite oxide heterostructures

A. Janotti, C. Walle, L. Gordon, 2016 .

Accurate and efficient band-offset calculations from density functional theory

L. Weston, C. Walle, K. Krishnaswamy, 2018, Computational Materials Science.

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

Chris G. Van de Walle, C. Walle, 2002 .

Role of self-trapping in luminescence and p -type conductivity of wide-band-gap oxides

Joel B. Varley, Anderson Janotti, Cesare Franchini, 2012 .

Electrical compensation mechanism in fluorine-doped SnO2

C. Walle, Youngho Kang, 2017 .

Group-V impurities in SnO2 from first-principles calculations

A. Janotti, C. Walle, J. Valley, 2010 .

Why nitrogen cannot lead to $p$-type conductivity in ZnO

Anderson Janotti, John L. Lyons, Chris G. Van de Walle, 2009 .

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

J. Bowers, A. Gossard, A. Janotti, 2012 .

Optimizing optical absorption of TiO2 by alloying with TiS2

Patrick Rinke, Anderson Janotti, Naoto Umezawa, 2008 .

Theoretical investigation of native defects, impurities, and complexes in aluminum nitride

C. Stampfl, C. Walle, 2002 .

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

Anderson Janotti, Chris G. Van de Walle, David Segev, 2006 .

Doping of AlGaN alloys

Matthew D. McCluskey, Jörg Neugebauer, N. M. Johnson, 1999 .

Passivation and doping due to hydrogen in III-nitrides

C. Walle, S. Limpijumnong, 2001 .

Effect of Si doping on strain, cracking, and microstructure in GaN thin films grown by metalorganic chemical vapor deposition

Joel W. Ager, C. Walle, L. Romano, 2000 .

Native defects in Al2O3 and their impact on III-V/Al2O3 metal-oxide-semiconductor-based devices

Anderson Janotti, J. R. Weber, A. Janotti, 2011 .

INTERACTIONS OF HYDROGEN WITH NATIVE DEFECTS IN GAN

Chris G. Van de Walle, C. Walle, 1997 .

First-principles characterization of native-defect-related optical transitions in ZnO

A. Janotti, C. Walle, J. L. Lyons, 2017 .

Absolute surface energies of polar and non-polar planes in GaN

A. Janotti, C. Walle, C. Dreyer, 2013 .

Arsenic impurities in GaN

C. Walle, J. Neugebauer, 2000 .

Effects of strain on the electron effective mass in GaN and AlN

A. Janotti, C. Walle, C. Dreyer, 2013 .

Phase Stability and Electronic Structure of GaAs 1– x N x Alloys

C. Walle, J. Neugebauer, 1995 .

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

A. Janotti, C. Walle, E. Snow, 2009 .

Chapter 6 - Hydrogen Interactions with Polycrystalline and Amorphous Silicon—Theory

C. Walle, 1999 .

Diffusivity of native defects in GaN

Chris G. Van de Walle, C. Walle, S. Limpijumnong, 2004 .

Sources of unintentional conductivity in InN

A. Janotti, C. Walle, 2008 .

( In x Ga 1 − x ) 2 O 3 alloys for transparent electronics

A. Janotti, C. Walle, D. Steiauf, 2015 .

Chemical trends for acceptor impurities in GaN

C. Walle, J. Neugebauer, 1999 .

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

W. B. Jackson, Chris G. Van de Walle, C. Walle, 1996 .

Chaperonin-mediated stabilization and ATP-triggered release of semiconductor nanoparticles

C. Walle, M. Yohda, K. Kinbara, 2003, Nature.

Vibrational signatures of OTe and OTe–VCd in CdTe: A first-principles study

David J. Singh, A. Janotti, C. Walle, 2010 .

Piezoelectric effect and polarization switching in Al1−xScxN

C. Walle, Sai Mu, Nicholas L. Adamski, 2021, Journal of Applied Physics.

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

James S. Speck, Cyrus E. Dreyer, John L. Lyons, 2016 .

Microscopic theory of hydrogen in silicon devices

C. Walle, B. Tuttle, C. G. Van de Walle, 2000 .

Energy Conversion: Solid‐State Lighting

A. Janotti, C. Walle, P. Rinke, 2013 .

8 Energy Conversion : Solid-State Lighting

A. Janotti, C. Walle, P. Rinke, 2013 .

Structural origins of the properties of rare earth nickelate superlattices

A. Janotti, C. Walle, S. Stemmer, 2013, 1301.7444.

Controlling the Conductivity in Oxide Semiconductors

A. Janotti, C. Walle, J. L. Lyons, 2012 .

Vacancy defects in indium oxide: An ab-initio study

Xiaoping Zhou, A. Janotti, C. Walle, 2011 .

Defect Formation Energies without the Band-Gap Problem: Combining DFT and \textit{GW} for the Silicon Self-Interstitial

M. Scheffler, A. Janotti, C. Walle, 2008 .

Effects on stoichiometry on point defects and impurities in gallium nitride

C. Walle, J. Neugebauer, J. Northrup, 2002 .

Defects in SiC for quantum computing

A. Janotti, C. Walle, D. Awschalom, 2011 .

Physics and chemistry of hydrogen in the vacancies of semiconductors

C. Walle, Á. Gali, Z. Hajnal, 2003 .

Point defects in Al2O3 and their impact on gate stacks

A. Janotti, C. Walle, J. Weber, 2009 .

Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors

C. Walle, J. L. Lyons, A. Alkauskas, 2016, 1605.05673.

Atomic scale investigation of aluminum incorporation, defects, and phase stability in β-(AlxGa1−x)2O3 films

Jared M. Johnson, C. Walle, S. Rajan, 2021 .

First-Principles Investigations of Hydrogen and Fluorine on Silicon Surfaces

C. Walle, 1992 .

Physics of defects and hydrogen in dilute nitrides

A. Janotti, C. Walle, Shengbai Zhang, 2004 .

Effects of N on the electronic structures of H defects in III–V semiconductors

A. Janotti, C. Walle, Shengbai Zhang, 2004 .

Carbon as a Shallow Donor in Transparent Conducting Oxides

A. Janotti, C. Walle, J. L. Lyons, 2014 .

Tight-Binding Initialization for Generating High-Quality Initial Wave Functions: Application to Defects and Impurities in GaN

C. Walle, J. Neugebauer, 1995 .

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

M. Scheffler, A. Janotti, C. Walle, 2014 .

HYDROGEN IN SEMICONDUCTORS

Jörg Neugebauer, C. Walle, J. Neugebauer, 2006 .

Mechanisms for the decomposition and dehydrogenation of Li amide/imide

A. Janotti, C. Walle, K. Hoang, 2012, 1412.6192.

First-principles study of the formation and migration of native defects in NaAlH4

A. Janotti, C. Walle, A. Peles, 2009 .

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

Blair R. Tuttle, C. Walle, B. Tuttle, 1999 .

Theoretical calculations of semiconductor heterojunction discontinuities

R. Martin, C. Walle, 1986 .

Surface reconstructions on InN and GaN polar and nonpolar surfaces

Chris G. Van de Walle, David Segev, C. Walle, 2007 .

Erratum: “Oxygen vacancies and donor impurities in β-Ga2O3” [Appl. Phys. Lett. 97, 142106 (2010)]

A. Janotti, C. Walle, J. Weber, 2016 .

Role of Ga and In adatoms in the epitaxial growth of β−Ga2O3

C. Walle, Sai Mu, Mengen Wang, 2020 .

Role of carbon and hydrogen in limiting $n$-type doping of monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$

C. Walle, J. L. Lyons, D. Wickramaratne, 2021, 2111.07194.

The ternary system Au–Cr–Sn and the crystal structure of Au1.15Cr2Sn8.85

C. Walle, A. Kjekshus, A. N. Torgersen, 2000 .

Effect of Si doping on the strain and defect structure of GaN thin films

C. Walle, L. Romano, W. Götz, 1999 .

Hydrogen doping in indium oxide: An ab initio study

A. Janotti, C. Walle, P. Reunchan, 2009 .

The electronic structure of β-Ga2O3

C. Walle, R. Uecker, R. Fornari, 2010 .

Chapter 4 Hydrogen in III-V Nitrides

Chris G. Van de Walle, C. Walle, N. Johnson, 1999 .

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

P. Hurley, P. McIntyre, C. Walle, 2010 .

Metal versus insulator behavior in ultrathinSrTiO3-based heterostructures

A. Janotti, C. Walle, B. Himmetoḡlu, 2016 .

Carbon-induced trapping levels in oxide dielectrics

A. Janotti, C. Walle, J. L. Lyons, 2015 .

Donor defects and small polarons on the TiO2(110) surface

G. Kresse, A. Janotti, C. Walle, 2016 .

Theory of defects, impurities, and doping in ZnSe

C. Walle, D. Laks, 1992 .

Point-defect-mediated dehydrogenation of AlH3

A. Janotti, C. Walle, L. Ismer, 2010 .

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

C. Walle, A. Peles, 2007 .

Mechanism for the decomposition of lithium borohydride

C. Walle, K. Hoang, 2012, 1412.6214.

Nanosession: Advanced Spectroscopy and Scattering

D. Muller, A. Bostwick, R. Dittmann, 2013 .

Oxidation and the origin of the two-dimensional electron gas in AlGaN/GaN heterostructures

J. R. Weber, C. Walle, M. Miao, 2010 .

Hydrogen interactions with acceptor impurities in Sn02: First-principles calculations

A. Janotti, C. Walle, A. Singh, 2009 .

Native Defects and Impurities in Cubic and Wurtzite Gan

C. Walle, Jö, R. Neugebauer, 1994 .

Dangling bonds and vacancies in germanium

A. Janotti, C. Walle, J. Weber, 2013 .

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

C. Walle, S. Limpijumnong, J. Northrup, 2003 .

Electron and chemical reservoir corrections for point-defect formation energies

A. Janotti, C. Walle, C. Freysoldt, 2016 .

Hydrogen in semiconductors and insulators

C. Walle, 2007 .

Defects and Impurities in Semiconductors

C. Walle, 2005 .

Universal alignment of hydrogen levels in semiconductors and insulators

C. Walle, 2006 .

First-Principles Calculations of Point Defects for Quantum Technologies

Audrius Alkauskas, Anderson Janotti, Cyrus E. Dreyer, 2018, Annual Review of Materials Research.

Role of hydrogen at germanium/dielectric interfaces

A. Janotti, C. Walle, J. Weber, 2008 .

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

A. Janotti, C. Walle, M. Miao, 2010 .

Hydrogen as a cause of doping in ZnO

C. Walle, 2001 .

Small valence-band offsets at GaN/InGaN heterojunctions

C. Walle, J. Neugebauer, 1997 .

Interband and polaronic excitations in YTiO 3 from first principles

A. Janotti, C. Walle, B. Himmetoḡlu, 2014, 1409.6710.

First-principles study of surface charging in LaAlO 3 /SrTiO 3 heterostructures

A. Janotti, C. Walle, C. Dreyer, 2015 .

The role of oxygen-related defects and hydrogen impurities in HfO2 and ZrO2

A. Janotti, C. Walle, J. L. Lyons, 2011 .

Understanding Carbon Contamination in Proton Conducting Oxides

C. Walle, A. Rowberg, M. Swift, 2021 .

First-principles surface phase diagram for hydrogen on GaN surfaces.

C. Walle, J. Neugebauer, C. G. Van de Walle, 2002, Physical review letters.

Theoretical calculations of heterojunction discontinuities in the Si/Ge system.

Martin, Van de Walle CG, R. Martin, 1986, Physical review. B, Condensed matter.

First-principles calculations of hyperfine parameters.

Van de Walle CG, C. Walle, Blöchl, 1993, Physical review. B, Condensed matter.

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

Pantelides, Van de Walle CG, C. Walle, 1993, Physical review. B, Condensed matter.

Universal alignment of hydrogen levels in semiconductors, insulators and solutions

Chris G. Van de Walle, C. Walle, J. Neugebauer, 2003, Nature.

Acceptor doping in the proton conductor SrZrO3.

L. Weston, A. Janotti, X. Cui, 2017, Physical chemistry chemical physics : PCCP.

Theoretical study of band offsets at semiconductor interfaces.

Martin, Van de Walle CG, R. Martin, 1987, Physical review. B, Condensed matter.

Defects as qubits in 3 C - and 4 H -SiC

A. Janotti, C. Walle, L. Gordon, 2015 .

First-Principles Calculations 1

C. Walle, H. Peelaers, Chris G. Van de Walle, 2020 .

Effects of hydrogen on the electronic properties of dilute GaAsN alloys.

A. Janotti, C. Walle, S. Zhang, 2002, Physical review letters.

Hydrogen as a shallow center in semiconductors and oxides

Chris G. Van de Walle, C. Walle, C. G. Van de Walle, 2003 .

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

S. Denbaars, C. Walle, U. Mishra, 2010 .

Hydrogen in GaN: Novel aspects of a common impurity.

Van de Walle CG, C. Walle, Neugebauer, 1995, Physical review letters.

Theory of hydrogen diffusion and reactions in crystalline silicon.

Y. Bar-Yam, C. Walle, S. Pantelides, 1989, Physical review. B, Condensed matter.

Hydrogenated cation vacancies in semiconducting oxides

A. Janotti, C. Walle, C. G. Van de Walle, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

"Absolute" deformation potentials: Formulation and ab initio calculations for semiconductors.

Van de Walle CG, C. Walle, Mártin, 1989, Physical review letters.

A first-principles approach to closing the"10-100 eV gap"for charge-carrier thermalization in semiconductors

D. Nielsen, peixiong zhao, M. Fischetti, 2023, 2308.03893.

Stability, diffusion, and complex formation of beryllium in wurtzite GaN

C. Walle, J. Neugebauer, S. Limpijumnong, 2000 .

Effects of La 5 d and 4 f states on the electronic and optical properties of LaAlO 3

A. Janotti, C. Walle, A. Schleife, 2016 .

Enhanced and Retarded Diffusion of Shallow Impurities in Silicon

C. Walle, S. Pantelides, C. Nichols, 1988 .

Self-Compensation and Doping Problems in ZnSe

C. Walle, D. Laks, 1992 .

Electronic Structure and Hyperfine Parameters for Hydrogen and Muonium in Silicon

C. Walle, 1989 .

Hydrogen in GaN

C. Walle, W. Götz, J. Neugebauer, 1995 .

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

M. Scheffler, C. Walle, P. Rinke, 2010 .

Theoretical Study of Native Point Defects in Aln and InN

C. Stampfl, C. Walle, 1997 .

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

A. Janotti, C. Walle, J. L. Lyons, 2013 .

Theory of Point Defects and Interfaces

C. Walle, J. Neugebauer, 1996 .

First-Principles Investigations of Acceptors in ZnSe

C. Walle, D. Laks, 1992 .

Native defects and impurities in GaN

C. Walle, J. Neugebauer, 1996 .

Structural and electronic properties of SrZrO 3 and Sr(Ti,Zr)O 3 alloys

L. Weston, A. Janotti, X. Cui, 2015 .

Hydrogen interactions with crystalline, amorphous, polycrystalline, and porous silicon

C. Walle, 2008 .

Mechanism of Visible‐Light Photocatalysis in Nitrogen‐Doped TiO2

A. Janotti, C. Walle, C. G. Van de Walle, 2011, Advanced materials.

First-principles study of transport in WO 3

C. Walle, Wennie Wang, H. Peelaers, 2020 .

First-principles study of van der Waals interactions in MoS2 and MoO3

C. Walle, C. G. Van de Walle, H. Peelaers, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Depth-Resolved Composition and Electronic Structure of Buried Layers and Interfaces in a LaNiO3/SrTiO3 Superlatticefroni Soft- and Hard-X-ray Standing-Wave Angle-Resolved Photoemission

A. Bostwick, E. Rotenberg, E. Gullikson, 2015, 1510.06600.