title: Role of atomic multiplets in the electronic structure of rare-earth semiconductors and semimetals.
abstract: We present a study of the effects of strong correlations in rare-earth pnictides, in which localized 4f states simultaneously retain atomiclike character and strongly influence the free-electron-like valence electron states. Using erbium arsenide as our example, we use a modern implementation of dynamical mean-field theory to obtain the atomic multiplet structure of the Er3+ 4f shell, as well as its unusually strong coupling to the electronic Fermi surfaces; these types of behavior are not correctly described within conventional electronic-structure methods. We are then able to explain the long-standing theoretical question of the quasisaturation of magnetization in an applied magnetic field, and to obtain the first quantitative agreement with experimental Shubnikov-de Haas frequencies of the Fermi-surface sheets.
authors.affiliation: Centre de Physique Théorique, Ecole Polytechnique, CNRS, 91128 Palaiseau, France.
authors.forename: Leonid V
authors.initials: LV
authors.lastname: Pourovskii
authors.forename: Kris T
authors.initials: KT
authors.lastname: Delaney
authors.forename: Chris G
authors.initials: CG
authors.lastname: Van de Walle
authors.forename: Nicola A
authors.initials: NA
authors.lastname: Spaldin
authors.forename: Antoine
authors.initials: A
authors.lastname: Georges