Quasiparticle self-consistentGWmethod applied to localized4felectron systems

摘要: Rare-earth pnictides possess unique electronic and magnetic properties that make them interesting for both fundamental practical reasons. We apply the quasiparticle self-consistent $GW$ $(\mathrm{QS}GW)$ method to rare-earth metals Gd Er monopnictides GdN, EuN, YbN, GdAs, ErAs. $\mathrm{QS}GW$ is in it automatically takes into account $spd$ $f$ electrons a single, unified framework without any materials-dependent parameters or special treatment of electrons. It enables us examine approximations behind standard local density $\text{approximation}+U$ self-interaction corrected approaches. reproduces experimental occupied $4f$ levels well, though unoccupied are little overestimated. Properties Fermi surface responsible properties---governed by electrons---are good agreement with available data. GdN predicted be very near critical point metal-insulator transition.