ELECTRONIC-STRUCTURE OF NICKEL, IRON, AND COBALT IMPURITIES IN MAGNESIUM-OXIDE

Autor(en): TIMMER, G
BORSTEL, G
Stichwörter: BAND-GAPS; DENSITY-FUNCTIONAL THEORY; HIGH-PRESSURE BEHAVIOR; INSULATORS; Materials Science; Materials Science, Multidisciplinary; MGO; OPTICAL-ABSORPTION; Physics; Physics, Applied; Physics, Condensed Matter; POINT-DEFECTS; QUASIPARTICLE ENERGIES; SEMICONDUCTORS; SILICON
Erscheinungsdatum: 1991
Herausgeber: AMER PHYSICAL SOC
Journal: PHYSICAL REVIEW B
Volumen: 43
Ausgabe: 6
Startseite: 5098
Seitenende: 5108
Zusammenfassung: 
We present theoretical results for the electronic structure of nickel, iron, and cobalt impurities in MgO, calculated using a linear muffin-tin-orbital Green's-function method. We investigate the ground states and the localization properties of these defects, where lattice relaxations are not taken into account. With the help of a method from Fazzio, Caldas, and Zunger we analyze the optical properties of these systems to some extent, showing that they cannot be described within a one-electron picture. Furthermore, we take a close look at the so-called Mott-Hubbard parameter. Here, we analyze two major definitions and show that they lead to quite different results.
ISSN: 10980121
DOI: 10.1103/PhysRevB.43.5098

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