System-size convergence of point defect properties: The case of the silicon vacancy

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

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

(2008) N.D.M. Hine et al.   COMPUTER PHYSICS COMMUNICATIONS

Vacancies and E-centers in silicon as multi-symmetry defects

(2008) M.G. Ganchenkova et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

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

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

wannier90: A tool for obtaining maximally-localised Wannier functions

(2007) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS