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Electronic Structure of YC x
Author(s) -
Ivashchenko V. I.,
Lisenko A. A.,
Zhurakovskii E. A.
Publication year - 1984
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221210216
Subject(s) - linear combination of atomic orbitals , atomic orbital , stoichiometry , plane wave , electronic structure , hamiltonian (control theory) , computational chemistry , chemistry , electronic band structure , atomic physics , materials science , molecular physics , quantum mechanics , physics , mathematics , mathematical optimization , electron
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.