GW method applied to localized 4f electron systems

Details GW method applied to localized 4f electron systems GW method applied to localized 4f electron systems

2006-10-19

arxiv.org/abs/cond-mat/0610528v3

Phys. Rev. B 76, 165126 (2007)

Physics

Condensed Matter

Materials Science

5 pages,3 figures, 2 tables

Scientific paper

10.1103/PhysRevB.76.165126

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.

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