Role of Atomic Multiplets in the Electronic Structure of Rare-Earth Semiconductors and Semimetals

Leonid V. Pourovskii, Kris T. Delaney, Chris G. Van de Walle, Nicola A. Spaldin, and Antoine Georges
Phys. Rev. Lett. 102, 096401 – Published 2 March 2009

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.

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  • Received 22 July 2008

DOI:https://doi.org/10.1103/PhysRevLett.102.096401

©2009 American Physical Society

Authors & Affiliations

Leonid V. Pourovskii1, Kris T. Delaney2, Chris G. Van de Walle3, Nicola A. Spaldin3, and Antoine Georges1

  • 1Centre de Physique Théorique, École Polytechnique, CNRS, 91128 Palaiseau, France
  • 2Materials Research Laboratory, University of California, Santa Barbara, 93106-5121, USA
  • 3Materials Department, University of California, Santa Barbara, 93106-5050, USA

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Issue

Vol. 102, Iss. 9 — 6 March 2009

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