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On the Electronic Structure of Transition Metal Carbonitrides, Carboxides, and Oxinitrides. II. A Study of the Electronic Structure of TiC x N 1− x , TiC x O 1− x , and TiN x O 1− x in Terms of the Relativistic KKR‐ATA Method
Author(s) -
Weinberger P.
Publication year - 1980
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.2220980120
Subject(s) - electronic structure , tin , transition metal , density of states , fermi level , condensed matter physics , electronic band structure , spectral line , atomic physics , chemistry , materials science , physics , electron , quantum mechanics , metallurgy , biochemistry , catalysis
In part II the relativistic KKR‐ATA method is employed to investigate the electronic structure of TiC x N 1− x , TiC x O 1− x , and TiN x O 1− x . Two different models for the description of the electronic structure are discussed, the more appropriate one being used to calculate the Ti‐p 3/2 ‐like local density of states and the Fermi energies for these systems with respect to the molar fraction. In particular the relevant terms for the effective lattices and the integral as well as the differential density of states are discussed in some detail. A comparison to X‐ray emission spectra proofs that the electronic structure calculated for these systems is at least qualitatively correct.