Electrostatic interactions between charged defects in supercells

First-principles investigations of the dielectric properties of crystalline and amorphous Si3N4 thin films

(2010) T. Anh Pham et al.   APPLIED PHYSICS LETTERS

Density functional theory calculations of defect energies using supercells

(2009) C W M Castleton et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Issues in first-principles calculations for defects in semiconductors and oxides

(2009) Risto M Nieminen   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Accurate prediction of defect properties in density functional supercell calculations

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

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

(2009) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

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