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Electronic Structure and X‐Ray Spectra of the System SiC–(Al, Ti, C)
Author(s) -
Ilyasov V.V.,
Zhdanova T.P.,
Nikiforov I.Ya.,
Ilyasov A.V.
Publication year - 2002
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 - 10.1002/1521-3951(200202)229:3<1187::aid-pssb1187>3.0.co;2-6
Subject(s) - electronic structure , solid solution , spectral line , binary number , coherent potential approximation , scattering , materials science , lattice (music) , density functional theory , chemistry , crystallography , atomic physics , computational chemistry , physics , quantum mechanics , mathematics , metallurgy , arithmetic , acoustics
The method of local coherent potential within the framework of the multiple scattering theory has been applied to calculate the electronic structure of solid solutions Si 1— x CR x ( x = 0.25; R = C, Al, Ti) with zinc‐blende lattice. Within the same approximation the comparison of the electronic structure of the considered solid solutions with one of the binary analogues is carried out. The calculated partial local densities of electronic states are compared with experimental X‐ray spectra of Si in the compounds. The analysis of the electronic structures of the investigated solid solutions testifies the delocalisation of resonance states inherent to the binary compounds, that can be an evidence of the weakening of chemical bonds in the solid solutions in question.