Electronic structure and spectroscopic properties of thulium monochalcogenides

S. Lebègue, G. Santi, A. Svane, O. Bengone, M. I. Katsnelson, A. I. Lichtenstein, and O. Eriksson
Phys. Rev. B 72, 245102 – Published 2 December 2005

Abstract

The electronic structure of the thulium monochalcogenides TmS, TmSe, and TmTe is studied with several theoretical approaches. The total energy is evaluated with the self-interaction corrected local-spin density approximation, whereby the Tm ions are described with either twelve or thirteen localized f electrons with the remaining electrons forming bands. The comparisons of these two scenarios reveal the valency shift of the Tm ion through the series. The spectral functions of TmX compounds are calculated including multiplet effects, and they are compared to experimental x-ray photoemission spectra. The basic tool is the Hubbard-I approximation in which the embedding of an isolated fn ion in a solid is performed by modifying the crystal Hamiltonian as obtained from the local-density approximation with the atomic self-energy of the ion. The parameters of the model are obtained from the self-consistent band structure calculation. The agreement with experiment is excellent, reproducing all significant multiplet structures.

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  • Received 12 August 2005

DOI:https://doi.org/10.1103/PhysRevB.72.245102

©2005 American Physical Society

Authors & Affiliations

S. Lebègue1, G. Santi2, A. Svane2, O. Bengone3, M. I. Katsnelson4, A. I. Lichtenstein5, and O. Eriksson1

  • 1Department of Physics, University of Uppsala, SE-75121 Uppsala, Sweden
  • 2Department of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C, Denmark
  • 3Institut de Physique et de Chimie des Matériaux de Strasbourg (IPCMS), UMR 7504 CNRS-ULP, 23 rue du Loess, 67034 Strasbourg, France
  • 4Institute for Molecules and Materials, Radboud University Nijmegen, NL-6525 ED Nijmegen, The Netherlands
  • 5Institute of Theoretical Physics, University of Hamburg, 20355 Hamburg, Germany

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Vol. 72, Iss. 24 — 15 December 2005

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