Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model

IntrinsicLiNbO3point defects from hybrid density functional calculations

(2014) Yanlu Li et al.   PHYSICAL REVIEW B

Optical response of stoichiometric and congruent lithium niobate from first-principles calculations

(2013) A. Riefer et al.   PHYSICAL REVIEW B

Transition levels of defects in ZnO: Total energy and Janak's theorem methods

(2012) Aurab Chakrabarty et al.   JOURNAL OF CHEMICAL PHYSICS

Finite-size supercell correction schemes for charged defect calculations

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Hidden Reservoir of Photoactive Electrons inLiNbO3Crystals

(2012) F. Luedtke et al.   PHYSICAL REVIEW LETTERS

Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach

(2010) Federico Gallino et al.   JOURNAL OF CHEMICAL PHYSICS

Electron small polarons and bipolarons in LiNbO3

(2009) O F Schirmer et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Validity of the Slater-Janak transition-state model within theLDA+Uapproach

(2008) Simone Sanna et al.   PHYSICAL REVIEW B

First-principles study of microscopic properties of the Nb antisite inLiNbO3: Comparison to phenomenological polaron theory

(2008) H. H. Nahm et al.   PHYSICAL REVIEW B

Stability of intrinsic defects and defect clusters inLiNbO3from density functional theory calculations

(2008) Haixuan Xu 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