Applications of Self-Interaction Corrections to Localized States in Solids View Full Text


Ontology type: schema:Chapter      Open Access: True


Chapter Info

DATE

1998

AUTHORS

W. M. Temmerman , A. Svane , Z. Szotek , H. Winter

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. More... »

PAGES

327-347

References to SciGraph publications

Book

TITLE

Electronic Density Functional Theory

ISBN

978-1-4899-0318-1
978-1-4899-0316-7

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-1-4899-0316-7_23

DOI

http://dx.doi.org/10.1007/978-1-4899-0316-7_23

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1007230898


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