Model study for a binary p-d compound of rock-salt structure

Model study for a binary p-d compound of rock-salt structure

On the basis of the tight binding recursion method the local density of states and the “band” energy of a binary p-d model compound ( E p = −1 eV, E d = 0 eV) with rock salt crystal structure are analyzed in terms of the number of interacting shells of atoms or cluster size, correspondingly. It is f...

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Bibliographic Details
Published in:The Journal of physics and chemistry of solids 1984, Vol.45 (6), p.609-614
Main Author: Podloucky, Raimund
Format: Article
Language:eng
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Physics
Theories and models of many electron systems
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Summary:On the basis of the tight binding recursion method the local density of states and the “band” energy of a binary p-d model compound ( E p = −1 eV, E d = 0 eV) with rock salt crystal structure are analyzed in terms of the number of interacting shells of atoms or cluster size, correspondingly. It is found that a small number of shells is sufficient to describe the main features of the local density of states. To set a reasonable value for the “band” energy, at least 4 shells corresponding to a cluster size of 312 atoms are necessary. A further calculation was done by switching off the nearest neighbour p-d interaction, thus demonstrating its crucial role for a binary rock salt compound.
ISSN:0022-3697
1879-2553