English

GW method applied to localized 4f electron systems

Materials Science 2007-11-10 v3 Strongly Correlated Electrons

Abstract

We apply a recently developed quasiparticle self-consistent GWGW method (QSGW) to Gd, Er, EuN, GdN, ErAs, YbN and GdAs. We show that QSGW combines advantages separately found in conventional GWGW and LDA+UU theory, in a simple and fully \emph{ab initio} way. \qsgw reproduces the experimental occupied 4f4f 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.

Keywords

Cite

@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}
}

Comments

5 pages,3 figures, 2 tables