GW method applied to localized 4f electron systems
材料科学
2007-11-10 v3 强关联电子
摘要
We apply a recently developed quasiparticle self-consistent method (QSGW) to Gd, Er, EuN, GdN, ErAs, YbN and GdAs. We show that QSGW combines advantages separately found in conventional and LDA+ theory, in a simple and fully \emph{ab initio} way. \qsgw reproduces the experimental occupied levels well, though unoccupied levels are systematically overestimated. Properties of the Fermi surface responsible for electronic properties are in good agreement with available experimental data. GdN is predicted to be very near a critical point of a first-order metal-insulator transition.
关键词
引用
@article{arxiv.cond-mat/0610528,
title = {GW method applied to localized 4f electron systems},
author = {Athanasios N. Chantis and Mark van Schilfgaarde and Takao Kotani},
journal= {arXiv preprint arXiv:cond-mat/0610528},
year = {2007}
}
备注
5 pages,3 figures, 2 tables