GW method applied to localized 4f electron systems
Athanasios N. Chantis, Mark van Schilfgaarde, Takao Kotani
Abstract
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 ab initio way. 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.
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