Critical evaluation of the LDA + U approach for band gap corrections in point defect calculations: The oxygen vacancy in ZnO case study

Calculation of semiconductor band structures and defects by the screened exchange density functional

(2010) S. J. Clark et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Accurate treatment of solids with the HSE screened hybrid

(2010) Thomas M. Henderson 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

Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method

(2010) Takao Kotani et al.   PHYSICAL REVIEW B

Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals

(2010) S. J. Clark et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

(2009) Peter Broqvist et al.   PHYSICAL REVIEW B

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

Further characterization of oxygen vacancies and zinc vacancies in electron-irradiated ZnO

(2008) S. M. Evans et al.   JOURNAL OF APPLIED PHYSICS

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

(2008) Fumiyasu Oba 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