Related references
Note: Only part of the references are listed.Finite-size supercell correction schemes for charged defect calculations
Hannu-Pekka Komsa et al.
PHYSICAL REVIEW B (2012)
Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications
M. Giantomassi et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)
System-size convergence of point defect properties: The case of the silicon vacancy
Fabiano Corsetti et al.
PHYSICAL REVIEW B (2011)
Understanding and correcting the spurious interactions in charged supercells
Samuel E. Taylor et al.
PHYSICAL REVIEW B (2011)
ABINIT: First-principles approach to material and nanosystem properties
X. Gonze et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Issues in first-principles calculations for defects in semiconductors and oxides
Risto M. Nieminen
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2009)
Supercell size scaling of density functional theory formation energies of charged defects
N. D. M. Hine et al.
PHYSICAL REVIEW B (2009)
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
Christoph Freysoldt et al.
PHYSICAL REVIEW LETTERS (2009)
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
Fumiyasu Oba et al.
PHYSICAL REVIEW B (2008)
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Stephan Lany et al.
PHYSICAL REVIEW B (2008)
Native point defects in ZnO
Anderson Janotti et al.
PHYSICAL REVIEW B (2007)
The continuum elastic and atomistic viewpoints on the formation volume and strain energy of a point defect
K. Garikipati et al.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS (2006)
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
Paul Erhart et al.
PHYSICAL REVIEW B (2006)
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
CWM Castleton et al.
PHYSICAL REVIEW B (2006)
n-type doping of CuInSe2 and CuGaSe2 -: art. no. 035211
C Persson et al.
PHYSICAL REVIEW B (2005)
Self-vacancies in gallium arsenide:: An ab initio calculation -: art. no. 125207
F El-Mellouhi et al.
PHYSICAL REVIEW B (2005)
Density-functional calculations of defect formation energies using supercell methods: Defects in diamond
J Shim et al.
PHYSICAL REVIEW B (2005)
Atomic-level computer simulation of SiC: defect accumulation, mechanical properties and defect recovery
F Gao et al.
PHILOSOPHICAL MAGAZINE (2005)
First-principles calculations for defects and impurities: Applications to III-nitrides
CG Van de Walle et al.
JOURNAL OF APPLIED PHYSICS (2004)
Improving the convergence of defect calculations in supercells:: An ab initio study of the neutral silicon vacancy -: art. no. 075204
MIJ Probert et al.
PHYSICAL REVIEW B (2003)
The microscopic origin of the doping limits in semiconductors and wide-gap materials and recent developments in overcoming these limits: a review
SB Zhang
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
An atomistic study of formation and migration of vacancies in (11(2)over-bar1) twin boundaries in Ti and Zr
JR Fernández et al.
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES (2000)
Charged local defects in extended systems
PA Schultz
PHYSICAL REVIEW LETTERS (2000)
Share Paper
