Accurate prediction of defect properties in density functional supercell calculations

Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional

(2009) A. Stroppa et al.   PHYSICAL REVIEW B

Electronic structure, donor and acceptor transitions, and magnetism of3dimpurities inIn2O3and ZnO

(2009) Hannes Raebiger et al.   PHYSICAL REVIEW B

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors

(2009) Stephan Lany et al.   PHYSICAL REVIEW B

Electronic Correlation in AnionpOrbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides

(2009) J. A. Chan et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Magnetic interactions ofCr−CrandCo−Coimpurity pairs inZnOwithin a band-gap corrected density functional approach

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Optical excitation of deep defect levels in insulators within many-body perturbation theory: TheFcenter in calcium fluoride

(2008) Yuchen Ma et al.   PHYSICAL REVIEW B

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

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

Predictingd0magnetism: Self-interaction correction scheme

(2008) A. Droghetti et al.   PHYSICAL REVIEW B

Impurity-ion pair induced high-temperature ferromagnetism in Co-doped ZnO

(2008) C. D. Pemmaraju et al.   PHYSICAL REVIEW B

Semiconductor thermochemistry in density functional calculations

(2008) Stephan Lany   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

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO

(2008) Aron Walsh et al.   PHYSICAL REVIEW LETTERS