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Electronic Structure of TiC and VC from the Iterative Extended Hückel Theory
Author(s) -
Yip Kwok Leung,
Kunz A. B.,
Williams W. S.
Publication year - 1976
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.2220750216
Subject(s) - hückel method , ionic bonding , mulliken population analysis , electronic structure , covalent bond , metal , chemistry , extended hückel method , valence (chemistry) , computational chemistry , atomic physics , population , materials science , molecular physics , density functional theory , ion , physics , molecule , molecular orbital , organic chemistry , demography , sociology
The iterative extended Huckel theory has been applied to compute the electronic structure of TiC and VC by using various clusters of different sizes. The calculated valence‐band structures are consistent with the results of APW calculations and with the X‐ray spectro‐scopy and ESCA data. The bonding is found to be mostly covalent but with an ionic contribution from positive metal atoms and negative carbon atoms in TiC and VC indicating an electron transfer from metal to carbon atoms when computed using a Mulliken population analysis.