Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3 and ZnO
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1102971
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 86 Journal Issue: 4; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Yin, Wan-Jian, Ma, Jie, Wei, Su-Huai, Al-Jassim, Mowafak M., and Yan, Yanfa. Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3 and ZnO. United States: N. p., 2012.
Web. doi:10.1103/PhysRevB.86.045211.
Yin, Wan-Jian, Ma, Jie, Wei, Su-Huai, Al-Jassim, Mowafak M., & Yan, Yanfa. Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3 and ZnO. United States. https://doi.org/10.1103/PhysRevB.86.045211
Yin, Wan-Jian, Ma, Jie, Wei, Su-Huai, Al-Jassim, Mowafak M., and Yan, Yanfa. Mon .
"Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3 and ZnO". United States. https://doi.org/10.1103/PhysRevB.86.045211.
@article{osti_1102971,
title = {Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3 and ZnO},
author = {Yin, Wan-Jian and Ma, Jie and Wei, Su-Huai and Al-Jassim, Mowafak M. and Yan, Yanfa},
abstractNote = {},
doi = {10.1103/PhysRevB.86.045211},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 4,
volume = 86,
place = {United States},
year = {Mon Jul 23 00:00:00 EDT 2012},
month = {Mon Jul 23 00:00:00 EDT 2012}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.86.045211
https://doi.org/10.1103/PhysRevB.86.045211
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 22 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Overcoming the doping bottleneck in semiconductors
journal, August 2004
- Wei, Su-Huai
- Computational Materials Science, Vol. 30, Issue 3-4
Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992
- Perdew, John P.; Wang, Yue
- Physical Review B, Vol. 45, Issue 23, p. 13244-13249
First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004
- Van de Walle, Chris G.; Neugebauer, Jörg
- Journal of Applied Physics, Vol. 95, Issue 8
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008
- Lany, Stephan; Zunger, Alex
- Physical Review B, Vol. 78, Issue 23, Article No. 235104
Charged Local Defects in Extended Systems
journal, February 2000
- Schultz, Peter A.
- Physical Review Letters, Vol. 84, Issue 9
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Intrinsic -Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of , , and ZnO
journal, December 2009
- Ágoston, Péter; Albe, Karsten; Nieminen, Risto M.
- Physical Review Letters, Vol. 103, Issue 24
Screened hybrid density functionals applied to solids
journal, April 2006
- Paier, J.; Marsman, M.; Hummer, K.
- The Journal of Chemical Physics, Vol. 124, Issue 15
Supercell size scaling of density functional theory formation energies of charged defects
journal, January 2009
- Hine, N. D. M.; Frensch, K.; Foulkes, W. M. C.
- Physical Review B, Vol. 79, Issue 2
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Hydrogen doping in indium oxide: An ab initio study
journal, November 2009
- Limpijumnong, Sukit; Reunchan, Pakpoom; Janotti, Anderson
- Physical Review B, Vol. 80, Issue 19
Doping asymmetry in wide-bandgap semiconductors: Origins and solutions
journal, April 2008
- Yan, Yanfa; Wei, Su-Huai
- physica status solidi (b), Vol. 245, Issue 4
The microscopic origin of the doping limits in semiconductors and wide-gap materials and recent developments in overcoming these limits: a review
journal, August 2002
- Zhang, S. B.
- Journal of Physics: Condensed Matter, Vol. 14, Issue 34
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991
- Zhang, S.; Northrup, John
- Physical Review Letters, Vol. 67, Issue 17
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775