Discriminating a deep defect from shallow acceptors in supercell calculations: Gallium antisite in GaAs.

Schultz, Peter A.

doi:10.1103/PhysRevB.93.125201

Title: Discriminating a deep defect from shallow acceptors in supercell calculations: Gallium antisite in GaAs.

Conference · Tue Mar 01 00:00:00 EST 2016

DOI:https://doi.org/10.1103/PhysRevB.93.125201· OSTI ID:1364827

Schultz, Peter A.

Abstract not provided.

View Conference

Cite

Export

Save

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: AC04-94AL85000

OSTI ID:: 1364827

Report Number(s):: SAND2016-2676C; 629754

Resource Relation:: Journal Volume: 93; Journal Issue: 12; Conference: Proposed for presentation at the American Physical Society (APS) March Meeting held March 14-18, 2016 in Baltimore, MD.

Country of Publication:: United States

Language:: English

References (36)

Ga _As and B _As antisite defects in gallium arsenide Addinall, R.; Newman, R. C. Semiconductor Science and Technology, Vol. 7, Issue 7 https://doi.org/10.1088/0268-1242/7/7/021	journal	July 1992
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
Interaction between boron and intrinsic defects in GaAs Elliott, K. R. Journal of Applied Physics, Vol. 55, Issue 10 https://doi.org/10.1063/1.332896	journal	May 1984
Designing meaningful density functional theory calculations in materials science—a primer Mattsson, Ann E.; Schultz, Peter A.; Desjarlais, Michael P. Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 1 https://doi.org/10.1088/0965-0393/13/1/R01	journal	November 2004
Optical excitation and thermal recovery of the 78 meV/203 meV acceptors in GaAs Suezawa, Masashi; Sumino, Koji Journal of Applied Physics, Vol. 76, Issue 2 https://doi.org/10.1063/1.357771	journal	July 1994
Local electrostatic moments and periodic boundary conditions Schultz, Peter A. Physical Review B, Vol. 60, Issue 3 https://doi.org/10.1103/PhysRevB.60.1551	journal	July 1999
Supercell size scaling of density functional theory formation energies of charged defects Hine, N. D. M.; Frensch, K.; Foulkes, W. M. C. Physical Review B, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRevB.79.024112	journal	January 2009
Molecular Orbital Approach to Chemisorption. IV. LCAO Band Structures and the Molecular Unit Cell Messmer, Richard P.; McCarroll, Bruce; Singal, Chander M. Journal of Vacuum Science and Technology, Vol. 9, Issue 2 https://doi.org/10.1116/1.1317812	journal	March 1972
Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant Castleton, C. W. M.; Höglund, A.; Mirbt, S. Physical Review B, Vol. 73, Issue 3 https://doi.org/10.1103/PhysRevB.73.035215	journal	January 2006
The E 1– E 2 center in gallium arsenide is the divacancy Schultz, Peter A. Journal of Physics: Condensed Matter, Vol. 27, Issue 7 https://doi.org/10.1088/0953-8984/27/7/075801	journal	January 2015
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion Zhang, S.; Northrup, John Physical Review Letters, Vol. 67, Issue 17 https://doi.org/10.1103/PhysRevLett.67.2339	journal	October 1991
Model for transport and reaction of defects and carriers within displacement cascades in gallium arsenide Wampler, William R.; Myers, Samuel M. Journal of Applied Physics, Vol. 117, Issue 4 https://doi.org/10.1063/1.4906104	journal	January 2015
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Defect distribution in boron-reduced GaAs crystals grown by vapour-pressure-controlled Czochralski technique Kiessling, F. -M.; Albrecht, M.; Irmscher, K. Journal of Crystal Growth, Vol. 310, Issue 7-9 https://doi.org/10.1016/j.jcrysgro.2007.11.040	journal	April 2008
Intrinsic defects in GaAs and InGaAs through hybrid functional calculations Komsa, Hannu-Pekka; Pasquarello, Alfredo Physica B: Condensed Matter, Vol. 407, Issue 15 https://doi.org/10.1016/j.physb.2011.08.030	journal	August 2012
Germanium‐Doped Gallium Arsenide Rosztoczy, F. E.; Ermanis, F.; Hayashi, I. Journal of Applied Physics, Vol. 41, Issue 1 https://doi.org/10.1063/1.1658332	journal	January 1970
Modeling charged defects inside density functional theory band gaps Schultz, Peter A.; Edwards, Arthur H. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 327 https://doi.org/10.1016/j.nimb.2013.09.046	journal	May 2014
Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy Jahn, H. A.; Teller, E. Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 161, Issue 905, p. 220-235 https://doi.org/10.1098/rspa.1937.0142	journal	July 1937
Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide Wright, A. F.; Modine, N. A. Physical Review B, Vol. 91, Issue 1 https://doi.org/10.1103/PhysRevB.91.014110	journal	January 2015
Charged Local Defects in Extended Systems Schultz, Peter A. Physical Review Letters, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevLett.84.1942	journal	February 2000
Band parameters for III–V compound semiconductors and their alloys Vurgaftman, I.; Meyer, J. R.; Ram-Mohan, L. R. Journal of Applied Physics, Vol. 89, Issue 11, p. 5815-5875 https://doi.org/10.1063/1.1368156	journal	June 2001
Irradiation-induced defects in GaAs Pons, D.; Bourgoin, J. C. Journal of Physics C: Solid State Physics, Vol. 18, Issue 20 https://doi.org/10.1088/0022-3719/18/20/012	journal	July 1985
Theoretical Evidence for an Optically Inducible Structural Transition of the Isolated As Antisite in GaAs: Identification and Explanation of $EL 2$ ? Dabrowski, Jaroslaw; Scheffler, Matthias Physical Review Letters, Vol. 60, Issue 21 https://doi.org/10.1103/PhysRevLett.60.2183	journal	May 1988
Infrared absorption of the 78‐meV acceptor in GaAs Elliott, K. R.; Holmes, D. E.; Chen, R. T. Applied Physics Letters, Vol. 40, Issue 10 https://doi.org/10.1063/1.92940	journal	May 1982
Evidence of intrinsic double acceptor in GaAs Yu, Phil Won; Mitchel, W. C.; Mier, M. G. Applied Physics Letters, Vol. 41, Issue 6 https://doi.org/10.1063/1.93579	journal	September 1982
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Native defects in gallium arsenide Bourgoin, J. C.; von Bardeleben, H. J.; Stiévenard, D. Journal of Applied Physics, Vol. 64, Issue 9 https://doi.org/10.1063/1.341206	journal	November 1988
Residual double acceptors in bulk GaAs Elliott, K. R. Applied Physics Letters, Vol. 42, Issue 3 https://doi.org/10.1063/1.93913	journal	February 1983
Theory of Defect Levels and the “Band Gap Problem” in Silicon Schultz, Peter A. Physical Review Letters, Vol. 96, Issue 24 https://doi.org/10.1103/PhysRevLett.96.246401	journal	June 2006
Boron- and stoichiometry-related defect engineering during B2O3-free GaAs crystal growth Kiessling, F. -M.; Albrecht, M.; Irmscher, K. physica status solidi (c), Vol. 6, Issue 12 https://doi.org/10.1002/pssc.200982580	journal	December 2009
Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials von Lilienfeld, O. Anatole; Schultz, Peter A. Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115202	journal	March 2008
Density functional calculations of shallow acceptor levels in Si Wang, Lin-Wang Journal of Applied Physics, Vol. 105, Issue 12 https://doi.org/10.1063/1.3153981	journal	June 2009
Simple intrinsic defects in gallium arsenide Schultz, Peter A.; von Lilienfeld, O. Anatole Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 8 https://doi.org/10.1088/0965-0393/17/8/084007	journal	November 2009
Electrical, magnetic circular dichroism and Raman spectroscopic investigations on the EK2 double acceptor (78/203 meV) in GaAs Roos, G.; Schöner, A.; Pensl, G. Journal of Applied Physics, Vol. 69, Issue 3 https://doi.org/10.1063/1.347287	journal	February 1991
Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials Von Lilienfeld, O. Anatole; Schultz, Peter A. American Physical Society https://doi.org/10.5451/unibas-ep53253	text	January 2008
Finite size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP Castleton, C. W. M.; Mirbt, S. arXiv https://doi.org/10.48550/arxiv.cond-mat/0512306	text	January 2005

Cited By (1)

Large-scale spin-polarized DFT calculation of electronic properties of GaAs with defects Escaño, Mary Clare; Nguyen, Tien Quang; Osanai, Yu Materials Research Express, Vol. 6, Issue 5 https://doi.org/10.1088/2053-1591/ab0640	journal	February 2019

Similar Records

Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations

Journal Article · Tue Mar 01 00:00:00 EST 2016 · Physical Review B · OSTI ID:1364827

Schultz, Peter A.

Investigation of antisite defects in gallium arsenide using density-functional theory and a bounds-analysis approach.

Journal Article · Sun Sep 01 00:00:00 EDT 2013 · Physical Review B · OSTI ID:1364827

Wright, Alan F.; Modine, Normand A.

Supercell size dependences in density-functional-theory results for defects in silicon.

Conference · Wed Aug 01 00:00:00 EDT 2007 · OSTI ID:1364827

Wright, Alan F.; Modine, Normand Arthur; Wixom, Ryan R.

Title: Discriminating a deep defect from shallow acceptors in supercell calculations: Gallium antisite in GaAs.

Citation Formats

References (36)

Cited By (1)

Similar Records

Related Subjects