Finite-size supercell correction schemes for charged defect calculations

Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B77, 115139 (2008)]

(2011) Ismaila Dabo et al.   PHYSICAL REVIEW B

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

(2011) Fabiano Corsetti et al.   PHYSICAL REVIEW B

Understanding and correcting the spurious interactions in charged supercells

(2011) Samuel E. Taylor et al.   PHYSICAL REVIEW B

Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs

(2011) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

(2011) Audrius Alkauskas et al.   PHYSICAL REVIEW B

Electrostatic interactions between charged defects in supercells

(2010) Christoph Freysoldt et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Defect levels through hybrid density functionals: Insights and applications

(2010) Audrius Alkauskas et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Color centers in NaCl by hybrid functionals

(2010) Wei Chen et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

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

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo 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

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

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS