GW method applied to localized 4f electron systems

Chantis, Athanasios N.; van Schilfgaarde, Mark; Kotani, Takao

GW method applied to localized 4f electron systems

Authors

Chantis, Athanasios N.

van Schilfgaarde, Mark

Kotani, Takao

Description

We apply a recently developed quasiparticle self-consistent $GW$ method (QSGW) to Gd, Er, EuN, GdN, ErAs, YbN and GdAs. We show that QSGW combines advantages separately found in conventional $GW$ and LDA+$U$ theory, in a simple and fully \emph{ab initio} way. \qsgw reproduces the experimental occupied $4f$ 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.
5 pages,3 figures, 2 tables