@inproceedings{b51632f0cb8042b6938484131616f63e,
title = "Local Spin Density Treatment of Substitutional Defects in Ionic Crystals with Self-Interaction Corrections",
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.",
keywords = "Density functional theory, Impurity levels, Self-interaction correction",
author = "Jackson, {Koblar Alan}",
note = "Funding Information: This review was written with the partial support of the U.S. Department of Energy under Award No. DE-SC0001330.",
year = "2015",
doi = "10.1016/bs.aamop.2015.06.001",
language = "English",
isbn = "9780128021279",
series = "Advances in Atomic, Molecular and Optical Physics",
publisher = "Academic Press Inc.",
pages = "15--27",
editor = "Lin, {Chun C.} and Ennio Arimondo and Yelin, {Susanne F.}",
booktitle = "Advances In Atomic, Molecular, and Optical Physics, 2015",
}