ELECTRONIC-STRUCTURE AND LATTICE-RELAXATION RELATED TO FE IN MGO

Autor(en): KOROTIN, MA
POSTNIKOV, AV
NEUMANN, T
BORSTEL, G
ANISIMOV, VI
METHFESSEL, M
Stichwörter: ALKALINE-EARTH OXIDES; CRYSTALS; Materials Science; Materials Science, Multidisciplinary; Physics; Physics, Applied; Physics, Condensed Matter
Erscheinungsdatum: 1994
Herausgeber: AMERICAN PHYSICAL SOC
Journal: PHYSICAL REVIEW B
Volumen: 49
Ausgabe: 10
Startseite: 6548
Seitenende: 6552
Zusammenfassung: 
The electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin orbital-full-potential method within the conventional local-density approximation (LDA) and making use of the LDA U formalism. The importance of introducing different potentials, depending on the screened Coulomb integral U, is emphasized for obtaining a physically reasonable ground state of the Fe2+ ion configuration. The symmetry lowering of the ion electrostatic field leads to the observed Jahn-Teller effect; related ligand relaxation confined to tetragonal symmetry has been optimized based on the full-potential total-energy results. The electronic structure of the Fe3+ ion is also calculated and compared with that of Fe2+.
ISSN: 01631829
DOI: 10.1103/PhysRevB.49.6548

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