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Electronic Density Functional Theory pp 327–347Cite as

Applications of Self-Interaction Corrections to Localized States in Solids

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Abstract

The local-spin-density (LSD) approximation to density functional theory provides a simple and rather successful scheme for describing many interacting electrons in a solid [1]. There exist, however, important cases where electron correlations are too strong to be properly treated within LSD. One prominent example is the high-temperature superconductors, for which LSD fails to produce the antiferromagnetic and semiconducting ground states of the generic La2CuO4 and YBa2Cu3O6 compounds [2]. Another example are the 3d transition metal oxides MnO, FeO, CoO and NiO, which are Mott insulators characterized by localized d-electrons [3,4]. These materials have antiferromagnetic order and large energy gaps although the metal d-shell is incompletely filled. The LSD approximation does reveal the magnetic ordering but with somewhat too small magnetic moments and vanishing (for FeO and CoO) or very small (for MnO and NiO) gaps [5]. In addition, the persistence of the magnetic moments above the Néel temperature is difficult to explain in the Slater picture of magnetism inherent in the LSD band picture. The failure of LSD in producing the correct gaps may be traced to the fact that the LSD eigenenergies do not have built in the large on-site Coulomb repulsion, which characterizes the separation between occupied and unoccupied states [4,6,7]. A third example of inadequacy of the LSD is in describing tri-valent cerium compounds, which are characterized by each Ce atom having a localized f-electron. Cerium is the first element of the Periodic Table to accomodate an f-electron.

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Authors and Affiliations

  1. Daresbury Laboratory, Warrington, WA4 4AD, UK

    W. M. Temmerman & Z. Szotek

  2. Institute of Physics and Astronomy, University of Aarhus, DK-8000, Aarhus C, Denmark

    A. Svane

  3. Forschungszentrum Karlsruhe, INFP, Postfach 3640, Karlsruhe, Germany

    H. Winter

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Editors and Affiliations

  1. School of Science, Griffith University, Nathan, Queensland, 4111, Australia

    John F. Dobson

  2. University of Missouri-Columbia, Columbia, Missouri, 65211, USA

    Giovanni Vignale

  3. Department of Theoretical Physics, IAS, The Australian National University, Canberra, ACT, 0200, Australia

    Mukunda P. Das

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Temmerman, W.M., Svane, A., Szotek, Z., Winter, H. (1998). Applications of Self-Interaction Corrections to Localized States in Solids. In: Dobson, J.F., Vignale, G., Das, M.P. (eds) Electronic Density Functional Theory. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-0316-7_23

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