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Electronic properties of Al, Si‐containing solid solutions based on B1‐TiN, TiC determined by LMTO band structure calculations
Author(s) -
Ivanovsky A. L.,
Medvedeva N. I.,
Shveikin G. P.,
Zhukovsky V. M.
Publication year - 1996
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.2221950122
Subject(s) - solid solution , metastability , tin , electronic structure , electronic band structure , impurity , materials science , lattice (music) , x ray photoelectron spectroscopy , condensed matter physics , chemistry , computational chemistry , metallurgy , physics , nuclear magnetic resonance , organic chemistry , acoustics
The results of nonempirical self‐consistent band structure LMTO calculations of the electronic properties of B1‐like solid solutions in Ti‐Al‐N‐C and Ti‐Si‐N‐C systems are given. The regularities of changing the electronic and energy parameters of solid solutions as a fuunction of their composition are discussed. Direct computer modelling of the influence of the possible mechanisms of solid solution formations (according to Al, Si → C, N or Al, Si → Ti substitution types) on their band structure is carried out. The effect of oxygen impurities and nitrogen lattice vacancies on the electronic properties of the considered solid solutions is discussed taking Ti silicidonitride as an example. The results obtained are compared with recent XPS investigations of metastable B1‐TiSi x N y (O) films.