2006/10/31 by Athanasios N. Chantis, A. N. Chantis, Mark van Schilfgaarde +1 · 4 citations
Materials Science · Physics and Astronomy · #Iron-based superconductors research #Physics of Superconductivity and Magnetism #Rare-earth and actinide compounds #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.76.165126
published as Phys. Rev. B 76, 165126 (2007) · 5 pages,3 figures, 2 tables
arxiv created 2007/01/29 · openalex publication_date 2007/10/25 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Rare-earth pnictides possess unique electronic and magnetic properties that make them interesting for both fundamental and practical reasons. We apply the quasiparticle self-consistent GW (QSGW) method to the rare-earth metals Gd and Er and to the rare-earth monopnictides GdN, EuN, YbN, GdAs, and ErAs. QSGW is unique in that it automatically takes into account both spd and f electrons in a single, unified framework without any materials-dependent parameters or special treatment of the f electrons. It enables us to examine approximations behind the standard local density approximation+U and self-interaction corrected approaches. QSGW reproduces the experimental occupied 4f levels well, though the unoccupied levels are a little overestimated. Properties of the Fermi surface responsible for electronic properties---governed by the spd electrons---are in good agreement with available experimental data. GdN is predicted to be very near a critical point of a metal-insulator transition.