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Title: Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3 and ZnO

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
; ; ; ;

Sponsoring Organization:
USDOE
OSTI ID:
1102971
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 86 Journal Issue: 4; ISSN 1098-0121
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 22 works
Citation information provided by
Web of Science

References (18)

Overcoming the doping bottleneck in semiconductors journal August 2004
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
First-principles calculations for defects and impurities: Applications to III-nitrides journal April 2004
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
Charged Local Defects in Extended Systems journal February 2000
Projector augmented-wave method journal December 1994
Hybrid functionals based on a screened Coulomb potential journal May 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Intrinsic n -Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In 2 O 3 , SnO 2 , and ZnO journal December 2009
Screened hybrid density functionals applied to solids journal April 2006
Supercell size scaling of density functional theory formation energies of charged defects journal January 2009
Special points for Brillouin-zone integrations journal June 1976
Hydrogen doping in indium oxide: An ab initio study journal November 2009
Doping asymmetry in wide-bandgap semiconductors: Origins and solutions journal April 2008
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion journal October 1991
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999

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