Computationally predicted energies and properties of defects in GaN

Lyons, John L.; Van de Walle, Chris G.

doi:10.1038/s41524-017-0014-2

Title: Computationally predicted energies and properties of defects in GaN

Journal Article · Fri Mar 24 00:00:00 EDT 2017 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-017-0014-2· OSTI ID:1463879

^[1]; Van de Walle, Chris G. ^[2]

Naval Research Lab. (NRL), Washington, DC (United States). Center for Computational Materials Science
Univ. of Santa Barbara, CA (United States). Materials Dept.

Recent developments in theoretical techniques have significantly improved the predictive power of density-functional-based calculations. In this review, we discuss how such advancements have enabled improved understanding of native point defects in GaN. We review the methodologies for the calculation of point defects, and discuss how techniques for overcoming the band-gap problem of density functional theory affect native defect calculations. In particular, we examine to what extent calculations performed with semilocal functionals (such as the generalized gradient approximation), combined with correction schemes, can produce accurate results. The properties of vacancy, interstitial, and antisite defects in GaN are described, as well as their interaction with common impurities. We also connect the first-principles results to experimental observations, and discuss how native defects and their complexes impact the performance of nitride devices. Overall, we find that lower-cost functionals, such as the generalized gradient approximation, combined with band-edge correction schemes can produce results that are qualitatively correct. However, important physics may be missed in some important cases, particularly for optical transitions and when carrier localization occurs.

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Research Organization:: Univ. of Santa Barbara, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Semiconductor Research Corp. (SRC) and Microelectronics Advanced Research Corp. (MARCO), Durham, NC (United States). Center for Low Energy Systems Technology (LEAST); Defense Advanced Research Projects Agency (DARPA); National Science Foundation (NSF)

Contributing Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Grant/Contract Number:: SC0010689; AC02-05CH11231; DMR-1121053; CNS-0960316; ACI-1053575

OSTI ID:: 1463879

Alternate ID(s):: OSTI ID: 1490207

Journal Information:: npj Computational Materials, Vol. 3, Issue 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 163 works

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References (89)

Effects of cation $d$ states on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors Janotti, Anderson; Segev, David; Van de Walle, Chris G. Physical Review B, Vol. 74, Issue 4 https://doi.org/10.1103/PhysRevB.74.045202	journal	July 2006
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the $G W$ Approach for the Silicon Self-Interstitial Rinke, Patrick; Janotti, Anderson; Scheffler, Matthias Physical Review Letters, Vol. 102, Issue 2 https://doi.org/10.1103/PhysRevLett.102.026402	journal	January 2009
Low energy electron beam induced vacancy activation in GaN Nykänen, H.; Suihkonen, S.; Kilanski, L. Applied Physics Letters, Vol. 100, Issue 12 https://doi.org/10.1063/1.3696047	journal	March 2012
Prospects for LED lighting Pimputkar, Siddha; Speck, James S.; DenBaars, Steven P. Nature Photonics, Vol. 3, Issue 4 https://doi.org/10.1038/nphoton.2009.32	journal	April 2009
Polarization field engineering of GaN/AlN/AlGaN superlattices for enhanced thermoelectric properties Sztein, Alexander; Bowers, John E.; DenBaars, Steven P. Applied Physics Letters, Vol. 104, Issue 4 https://doi.org/10.1063/1.4863420	journal	January 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Gallium vacancies and the yellow luminescence in GaN Neugebauer, Jörg; Van de Walle, Chris G. Applied Physics Letters, Vol. 69, Issue 4 https://doi.org/10.1063/1.117767	journal	July 1996
Point-defect energies in the nitrides of aluminum, gallium, and indium Tansley, T. L.; Egan, R. J. Physical Review B, Vol. 45, Issue 19 https://doi.org/10.1103/PhysRevB.45.10942	journal	May 1992
Transition energies and direct-indirect band gap crossing in zinc-blende Al $_{x}$ Ga $_{1 - x}$ N Landmann, M.; Rauls, E.; Schmidt, W. G. Physical Review B, Vol. 87, Issue 19 https://doi.org/10.1103/PhysRevB.87.195210	journal	May 2013
Theory of point defects in GaN, AlN, and BN: Relaxation and pressure effects Gorczyca, I.; Svane, A.; Christensen, N. E. Physical Review B, Vol. 60, Issue 11 https://doi.org/10.1103/PhysRevB.60.8147	journal	September 1999
Electrostatic interactions between charged defects in supercells Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. physica status solidi (b), Vol. 248, Issue 5 https://doi.org/10.1002/pssb.201046289	journal	December 2010
Hybrid density functional study of optically active Er ³⁺ centers in GaN Hoang, Khang physica status solidi (RRL) - Rapid Research Letters, Vol. 9, Issue 12 https://doi.org/10.1002/pssr.201510269	journal	November 2015
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/PhysRevLett.102.016402	journal	January 2009
Band parameters for nitrogen-containing semiconductors Vurgaftman, I.; Meyer, J. R. Journal of Applied Physics, Vol. 94, Issue 6 https://doi.org/10.1063/1.1600519	journal	September 2003
Atomic geometry and electronic structure of native defects in GaN Neugebauer, Jörg; Van de Walle, Chris G. Physical Review B, Vol. 50, Issue 11 https://doi.org/10.1103/PhysRevB.50.8067	journal	September 1994
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kim, Jeongnim The Journal of Chemical Physics, Vol. 142, Issue 16 https://doi.org/10.1063/1.4919242	journal	April 2015
Valence band effective-mass Hamiltonians for the group-III nitrides from quasiparticle self-consistent $G W$ band structures Punya, Atchara; Lambrecht, Walter R. L. Physical Review B, Vol. 85, Issue 19 https://doi.org/10.1103/PhysRevB.85.195147	journal	May 2012
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs Lany, Stephan; Zunger, Alex Physical Review B, Vol. 78, Issue 23, Article No. 235104 https://doi.org/10.1103/PhysRevB.78.235104	journal	December 2008
Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs Komsa, Hannu-Pekka; Pasquarello, Alfredo Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075207	journal	August 2011
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Identification of the gallium vacancy–oxygen pair defect in GaN Son, N. T.; Hemmingsson, C. G.; Paskova, T. Physical Review B, Vol. 80, Issue 15 https://doi.org/10.1103/PhysRevB.80.153202	journal	October 2009
Transition levels of defects in ZnO: Total energy and Janak's theorem methods Chakrabarty, Aurab; Patterson, Charles H. The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4739316	journal	August 2012
Role of nitrogen vacancies in the luminescence of Mg-doped GaN Yan, Qimin; Janotti, Anderson; Scheffler, Matthias Applied Physics Letters, Vol. 100, Issue 14 https://doi.org/10.1063/1.3699009	journal	April 2012
On the origin of the 265 nm absorption band in AlN bulk crystals Collazo, Ramón; Xie, Jinqiao; Gaddy, Benjamin E. Applied Physics Letters, Vol. 100, Issue 19 https://doi.org/10.1063/1.4717623	journal	May 2012
Green luminescence in Mg-doped GaN Reshchikov, M. A.; Demchenko, D. O.; McNamara, J. D. Physical Review B, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevB.90.035207	journal	July 2014
Activation of acceptors in Mg‐doped GaN grown by metalorganic chemical vapor deposition Götz, W.; Johnson, N. M.; Walker, J. Applied Physics Letters, Vol. 68, Issue 5 https://doi.org/10.1063/1.116503	journal	January 1996
Direct evidence of impurity decoration of Ga vacancies in $GaN$ from positron annihilation spectroscopy Hautakangas, S.; Makkonen, I.; Ranki, V. Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.193301	journal	May 2006
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors Lany, Stephan; Zunger, Alex Physical Review B, Vol. 80, Issue 8 https://doi.org/10.1103/PhysRevB.80.085202	journal	August 2009
Design and characterization of GaN∕InGaN solar cells Jani, Omkar; Ferguson, Ian; Honsberg, Christiana Applied Physics Letters, Vol. 91, Issue 13 https://doi.org/10.1063/1.2793180	journal	September 2007
Photoluminescence Spectroscopic and Computational Investigation of the Origin of the Visible Light Response of (Ga _{1− x} Zn _x )(N _{1− x} O _x ) Photocatalyst for Overall Water Splitting Yoshida, Masaaki; Hirai, Takeshi; Maeda, Kazuhiko The Journal of Physical Chemistry C, Vol. 114, Issue 36 https://doi.org/10.1021/jp100106y	journal	August 2010
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/PhysRevLett.102.226401	journal	June 2009
Native defects in gallium nitride Bogusl/awski, P.; Briggs, E. L.; Bernholc, J. Physical Review B, Vol. 51, Issue 23 https://doi.org/10.1103/PhysRevB.51.17255	journal	June 1995
A hybrid density functional view of native vacancies in gallium nitride Gillen, Roland; Robertson, John Journal of Physics: Condensed Matter, Vol. 25, Issue 40 https://doi.org/10.1088/0953-8984/25/40/405501	journal	September 2013
Good semiconductor band gaps with a modified local-density approximation Bylander, D. M.; Kleinman, Leonard Physical Review B, Vol. 41, Issue 11 https://doi.org/10.1103/PhysRevB.41.7868	journal	April 1990
Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors Alkauskas, Audrius; Dreyer, Cyrus E.; Lyons, John L. Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.201304	journal	May 2016
Observation of Native Ga Vacancies in GaN by Positron Annihilation Saarinen, K.; Laine, T.; Kuisma, S. Physical Review Letters, Vol. 79, Issue 16 https://doi.org/10.1103/PhysRevLett.79.3030	journal	October 1997
Hole conductivity and compensation in epitaxial GaN:Mg layers Kaufmann, U.; Schlotter, P.; Obloh, H. Physical Review B, Vol. 62, Issue 16 https://doi.org/10.1103/PhysRevB.62.10867	journal	October 2000
Point-defect complexes and broadband luminescence in GaN and AlN Mattila, T.; Nieminen, R. M. Physical Review B, Vol. 55, Issue 15 https://doi.org/10.1103/PhysRevB.55.9571	journal	April 1997
Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects Batista, Enrique R.; Heyd, Jochen; Hennig, Richard G. Physical Review B, Vol. 74, Issue 12 https://doi.org/10.1103/PhysRevB.74.121102	journal	September 2006
Blue luminescence and Zn acceptor in GaN Demchenko, D. O.; Reshchikov, M. A. Physical Review B, Vol. 88, Issue 11 https://doi.org/10.1103/PhysRevB.88.115204	journal	September 2013
GaN-Based RF Power Devices and Amplifiers Mishra, U. K.; Kazior, T. E. Proceedings of the IEEE, Vol. 96, Issue 2 https://doi.org/10.1109/JPROC.2007.911060	journal	February 2008
Gallium vacancy complexes as a cause of Shockley-Read-Hall recombination in III-nitride light emitters Dreyer, Cyrus E.; Alkauskas, Audrius; Lyons, John L. Applied Physics Letters, Vol. 108, Issue 14 https://doi.org/10.1063/1.4942674	journal	April 2016
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Diffusivity of native defects in GaN Limpijumnong, Sukit; Van de Walle, Chris Physical Review B, Vol. 69, Issue 3 https://doi.org/10.1103/PhysRevB.69.035207	journal	January 2004
First-principles calculations for defects and impurities: Applications to III-nitrides Van de Walle, Chris G.; Neugebauer, Jörg Journal of Applied Physics, Vol. 95, Issue 8 https://doi.org/10.1063/1.1682673	journal	April 2004
Effects of carbon on the electrical and optical properties of InN, GaN, and AlN Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Physical Review B, Vol. 89, Issue 3 https://doi.org/10.1103/PhysRevB.89.035204	journal	January 2014
Accuracy of quantum Monte Carlo methods for point defects in solids Parker, William D.; Wilkins, John W.; Hennig, Richard G. physica status solidi (b), Vol. 248, Issue 2 https://doi.org/10.1002/pssb.201046149	journal	August 2010
Energetics of native point defects in GaN: A density-functional study Miceli, Giacomo; Pasquarello, Alfredo Microelectronic Engineering, Vol. 147 https://doi.org/10.1016/j.mee.2015.04.015	journal	November 2015
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors Rinke, Patrick; Qteish, Abdallah; Neugebauer, Jörg New Journal of Physics, Vol. 7 https://doi.org/10.1088/1367-2630/7/1/126	journal	January 2005
Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case Alkauskas, Audrius; Pasquarello, Alfredo Physical Review B, Vol. 84, Issue 12 https://doi.org/10.1103/PhysRevB.84.125206	journal	September 2011
Modeling intrinsic defects in LiNbO ₃ within the Slater-Janak transition state model Li, Yanlu; Sanna, Simone; Schmidt, Wolf Gero The Journal of Chemical Physics, Vol. 140, Issue 23 https://doi.org/10.1063/1.4883737	journal	June 2014
Intrinsic defects in GaN. I. Ga sublattice defects observed by optical detection of electron paramagnetic resonance Chow, K. H.; Vlasenko, L. S.; Johannesen, P. Physical Review B, Vol. 69, Issue 4 https://doi.org/10.1103/PhysRevB.69.045207	journal	January 2004
Electron and chemical reservoir corrections for point-defect formation energies Freysoldt, Christoph; Lange, Björn; Neugebauer, Jörg Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevB.93.165206	journal	April 2016
Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the $F$ -center defect in MgO Ertekin, Elif; Wagner, Lucas K.; Grossman, Jeffrey C. Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevB.87.155210	journal	April 2013
Self-compensation due to point defects in Mg-doped GaN Miceli, Giacomo; Pasquarello, Alfredo Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevB.93.165207	journal	April 2016
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Carbon impurities and the yellow luminescence in GaN Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Applied Physics Letters, Vol. 97, Issue 15 https://doi.org/10.1063/1.3492841	journal	October 2010
Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals Buckeridge, J.; Catlow, C. R. A.; Scanlon, D. O. Physical Review Letters, Vol. 114, Issue 1 https://doi.org/10.1103/PhysRevLett.114.016405	journal	January 2015
Role of Si and Ge as impurities in ZnO Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Physical Review B, Vol. 80, Issue 20 https://doi.org/10.1103/PhysRevB.80.205113	journal	November 2009
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Detection of Interstitial Ga in GaN Chow, K. H.; Watkins, G. D.; Usui, Akira Physical Review Letters, Vol. 85, Issue 13 https://doi.org/10.1103/PhysRevLett.85.2761	journal	September 2000
Tutorial: Defects in semiconductors—Combining experiment and theory Alkauskas, Audrius; McCluskey, Matthew D.; Van de Walle, Chris G. Journal of Applied Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.4948245	journal	May 2016
Accurate defect levels obtained from the HSE06 range-separated hybrid functional Deák, Peter; Aradi, Bálint; Frauenheim, Thomas Physical Review B, Vol. 81, Issue 15 https://doi.org/10.1103/PhysRevB.81.153203	journal	April 2010
Interactions of hydrogen with native defects in GaN Van de Walle, Chris G. Physical Review B, Vol. 56, Issue 16 https://doi.org/10.1103/PhysRevB.56.R10020	journal	October 1997
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo Physical Review Letters, Vol. 101, Issue 4 https://doi.org/10.1103/PhysRevLett.101.046405	journal	July 2008
Microscopic origins of surface states on nitride surfaces Van de Walle, Chris G.; Segev, David Journal of Applied Physics, Vol. 101, Issue 8 https://doi.org/10.1063/1.2722731	journal	April 2007
Finite-size supercell correction schemes for charged defect calculations Komsa, Hannu-Pekka; Rantala, Tapio T.; Pasquarello, Alfredo Physical Review B, Vol. 86, Issue 4 https://doi.org/10.1103/PhysRevB.86.045112	journal	July 2012
Nitrogen Vacancies as Major Point Defects in Gallium Nitride Ganchenkova, M. G.; Nieminen, R. M. Physical Review Letters, Vol. 96, Issue 19 https://doi.org/10.1103/PhysRevLett.96.196402	journal	May 2006
Intrinsic $n$ -Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of ${In}_{2} O_{3}$ , ${SnO}_{2}$ , and ZnO Ágoston, Péter; Albe, Karsten; Nieminen, Risto M. Physical Review Letters, Vol. 103, Issue 24 https://doi.org/10.1103/PhysRevLett.103.245501	journal	December 2009
Identification of the Nitrogen Split Interstitial $(N − N)_{N}$ in GaN von Bardeleben, H. J.; Cantin, J. L.; Gerstmann, U. Physical Review Letters, Vol. 109, Issue 20 https://doi.org/10.1103/PhysRevLett.109.206402	journal	November 2012
Limiting factors of room-temperature nonradiative photoluminescence lifetime in polar and nonpolar GaN studied by time-resolved photoluminescence and slow positron annihilation techniques Chichibu, S. F.; Uedono, A.; Onuma, T. Applied Physics Letters, Vol. 86, Issue 2 https://doi.org/10.1063/1.1851619	journal	January 2005
Defects in AlN as candidates for solid-state qubits Varley, J. B.; Janotti, A.; Van de Walle, C. G. Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevB.93.161201	journal	April 2016
THE PREPARATION AND PROPERTIES OF VAPOR‐DEPOSITED SINGLE‐CRYSTAL‐LINE GaN Maruska, H. P.; Tietjen, J. J. Applied Physics Letters, Vol. 15, Issue 10 https://doi.org/10.1063/1.1652845	journal	November 1969
Low-energy electron-beam irradiation and yellow luminescence in activated Mg-doped GaN Gelhausen, O.; Klein, H. N.; Phillips, M. R. Applied Physics Letters, Vol. 83, Issue 16 https://doi.org/10.1063/1.1619210	journal	October 2003
Ga vacancies as dominant intrinsic acceptors in GaN grown by hydride vapor phase epitaxy Oila, J.; Kivioja, J.; Ranki, V. Applied Physics Letters, Vol. 82, Issue 20 https://doi.org/10.1063/1.1569414	journal	May 2003
Deep Level Related Yellow Luminescence in P-Type GaN Grown by MBE on (0001) Sapphire Salviati, Giancarlo; Armani, Nicola; Zanotti-Fregonara, Carlo MRS Proceedings, Vol. 595 https://doi.org/10.1557/PROC-595-F99W11.50	journal	January 1999
First-principles theory of acceptors in nitride semiconductors: First-principles theory of acceptors in nitride semiconductors Lyons, John L.; Alkauskas, Audrius; Janotti, Anderson physica status solidi (b), Vol. 252, Issue 5 https://doi.org/10.1002/pssb.201552062	journal	April 2015
First-Principles Optical Spectra for $F$ Centers in MgO Rinke, Patrick; Schleife, André; Kioupakis, Emmanouil Physical Review Letters, Vol. 108, Issue 12 https://doi.org/10.1103/PhysRevLett.108.126404	journal	March 2012
Identification and design principles of low hole effective mass p-type transparent conducting oxides Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3292	journal	August 2013
Inhomogeneous Electron Gas Rajagopal, A. K.; Callaway, J. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/physrevb.7.1912	journal	March 1973
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Deep level related yellow luminescence in p-type GaN grown by MBE on (0001) sapphire Salviati, Giancarlo; Armani, Nicola; Zanotti-Fregonara, Carlo MRS Internet Journal of Nitride Semiconductor Research, Vol. 5, Issue S1 https://doi.org/10.1557/s1092578300005032	journal	January 2000
Observation Of Native Ga Vacancies In Gan By Positron Annihilation Saarinen, K.; Laine, T.; Kuisma, S. MRS Proceedings, Vol. 482 https://doi.org/10.1557/proc-482-757	journal	January 1997
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo arXiv https://doi.org/10.48550/arxiv.0807.4647	text	January 2008
Band-edge problem in the theoretical determination of defect energy levels: the O vacancy in ZnO as a benchmark case Alkauskas, Audrius; Pasquarello, Alfredo arXiv https://doi.org/10.48550/arxiv.1204.4127	text	January 2012
Self-compensation due to point defects in Mg-doped GaN Miceli, Giacomo; Pasquarello, Alfredo arXiv https://doi.org/10.48550/arxiv.1607.08353	text	January 2016

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Finite-size corrections for defect-involving vertical transitions in supercell calculations Gake, Tomoya; Kumagai, Yu; Freysoldt, Christoph Physical Review B, Vol. 101, Issue 2 https://doi.org/10.1103/physrevb.101.020102	journal	January 2020
Native point defects and impurities in hexagonal boron nitride Weston, L.; Wickramaratne, D.; Mackoit, M. Physical Review B, Vol. 97, Issue 21 https://doi.org/10.1103/physrevb.97.214104	journal	June 2018
Versatile electrical behavior of $1 T − {TiS}_{2}$ elucidated from a theoretical study Stoliaroff, Adrien; Latouche, Camille; Jobic, Stéphane Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/physrevb.99.165122	journal	April 2019
Phonon transport unveils the prevalent point defects in GaN Katre, Ankita; Carrete, Jesús; Wang, Tao Physical Review Materials, Vol. 2, Issue 5 https://doi.org/10.1103/physrevmaterials.2.050602	journal	May 2018
Phonon transport unveils the prevalent point defects in GaN Katre, Ankita; Carrete, Jesús; Wang, Tao arXiv https://doi.org/10.48550/arxiv.1712.08124	text	January 2017
Donor and Acceptor Characteristics of Native Point Defects in GaN Xie, Zijuan; Sui, Yu; Buckeridge, John arXiv https://doi.org/10.48550/arxiv.1803.06273	text	January 2018
Finite-size corrections for defect-involving vertical transitions in supercell calculations Gake, Tomoya; Kumagai, Yu; Freysoldt, Christoph arXiv https://doi.org/10.48550/arxiv.1907.02380	text	January 2019
Fabrication of Semiconductor ZnO Nanostructures for Versatile SERS Application Yang, Lili; Yang, Yong; Ma, Yunfeng Nanomaterials, Vol. 7, Issue 11 https://doi.org/10.3390/nano7110398	journal	November 2017

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