Electronic structure and x-ray emission spectra of YS in comparison with NbC
AbstractAbstract
[en] Self-consistent calculations of the energy bandstructure of YS using the augmented plane wave method and the Xα exchange potential are reported. The non-metal p/metal d interaction, discussed in terms of partial l-like charges, is found to be strongly reduced in YS compared with the isostructural and isoelectronic NbC. The S-K, S-Lsub(III), Y-Lsub(III), Y-Msub(III) and Y-Msub(v) x-ray emission spectra are calculated on the basis of the bandstructure results. The closely related Y-Lsub(III) and Y-Msub(III) spectra are predicted to be significantly different, owing to important matrix element effects. (author)
Record Type
Journal Article
Literature Type
Numerical Data
Journal
Journal of Physics. F, Metal Physics; ISSN 0305-4608; ; v. 10(5); p. 1001-1012
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Descriptors (DEI)
BAND THEORY, BINDING ENERGY, CONFIGURATION INTERACTION, D STATES, ELECTRIC CHARGES, ELECTRON EXCHANGE, ELECTRONIC STRUCTURE, EXPERIMENTAL DATA, GRAPHS, MATRIX ELEMENTS, METALS, NIOBIUM CARBIDES, NONMETALS, P STATES, POTENTIAL ENERGY, SPATIAL DISTRIBUTION, TABLES, X-RAY EMISSION ANALYSIS, YTTRIUM SULFIDES
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