Electronic Structure of YC x

The band structures of YC x for concentrations x ‐ 1.0, 0.8, 0.7, and 0.6 are calculated using the coherent‐potential approximation (CPA) in the linear combination of atomic orbitals (LCAO) basis. The LCAO Hamiltonian is derived from augmented plane wave (APW) calculations performed for a hypothetic...

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Veröffentlicht in:physica status solidi (b) 1984-02, Vol.121 (2), p.583-588
Hauptverfasser: Ivashchenko, V. I., Lisenko, A. A., Zhurakovskii, E. A.
Format: Artikel
Sprache:eng
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Zusammenfassung:The band structures of YC x for concentrations x ‐ 1.0, 0.8, 0.7, and 0.6 are calculated using the coherent‐potential approximation (CPA) in the linear combination of atomic orbitals (LCAO) basis. The LCAO Hamiltonian is derived from augmented plane wave (APW) calculations performed for a hypothetical stoichiometric compound with x ‐ 1.0. The results reveal that YC x is most stable for about 42 at% C. Most of the theoretical values are compared with experimental data. [Russian Text Ignored].
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.2221210216