Local Spin Density Treatment of Substitutional Defects in Ionic Crystals with Self-Interaction Corrections

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Abstract

The application of the self-interaction correction to the local density functional theory to the problem of transition metal defects in alkali-halide crystals is reviewed. The computational machinery involves a number of approximations that are based on the localized, atomic-like nature of the charge distributions in these systems. These allow the detailed calculation of the variationally correct local orbitals to be circumvented and a much more computationally convenient approach to determining the defect and host crystal orbitals to be used. Results are presented for the NaCl:Cu+ and LiCl:Ag+ impurity systems.

Original languageEnglish
Title of host publicationAdvances In Atomic, Molecular, and Optical Physics, 2015
EditorsChun C. Lin, Ennio Arimondo, Susanne F. Yelin
PublisherAcademic Press Inc.
Pages15-27
Number of pages13
ISBN (Print)9780128021279
DOIs
StatePublished - 2015

Publication series

NameAdvances in Atomic, Molecular and Optical Physics
Volume64
ISSN (Print)1049-250X

Keywords

  • Density functional theory
  • Impurity levels
  • Self-interaction correction

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