Density functional theory calculations of defect energies using supercells

Supercell size scaling of density functional theory formation energies of charged defects

(2009) N. D. M. Hine et al.   PHYSICAL REVIEW B

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Ab initio study of the diffusion mechanisms of gallium in a silicon matrix

(2008) K. Levasseur-Smith et al.   EUROPEAN PHYSICAL JOURNAL B

Numerical characterization of the Ga interstitial self-diffusion mechanisms in GaAs

(2008) Kevin Levasseur-Smith et al.   JOURNAL OF APPLIED PHYSICS

Density-functional-theory calculations for silicon vacancy migration

(2008) A. F. Wright et al.   JOURNAL OF APPLIED PHYSICS

Defect structures in the silver halides

(2008) D. J. Wilson et al.   PHYSICAL REVIEW B

First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach

(2008) Tula R. Paudel et al.   PHYSICAL REVIEW B

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B