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Investigation of interatomic bonding in 3C‐SiC:M by nonempirical quantum chemistry methods
Author(s) -
Yuryeva E. I.,
Ivanovskii A. L.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10611
Subject(s) - impurity , chemistry , stoichiometry , silicon , density functional theory , cluster (spacecraft) , silicon carbide , crystallography , electronic structure , lattice (music) , binding energy , crystal structure , computational chemistry , atomic physics , physics , organic chemistry , computer science , programming language , acoustics
In this work, the presence of 3 d metal (MTi, V, Cr and Ni) impurity atoms in the cubic silicon carbide (3C‐SiC) was simulated theoretically. Electronic structure, parameters of chemical bonding, and binding energies were calculated by the cluster density functional theory DFT approach for M substitutions in silicon, carbon, and interstitial sites. The full‐potential FLMTO technique was employed to calculate the cohesive energy for the M → Si substitutions and the crystal lattice relaxation effects around the impurity atoms. We found that for stoichiometric substitutions all 3 d impurities occupy Si positions but for nonstoichiometric SiC the Ti, V(Ni), and Cr atoms may also occupy the interstitial, Si, and C sites, respectively. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004