Investigation of interatomic bonding in 3C‐SiC:M by nonempirical quantum chemistry methods

AbstractIn this work, the presence of 3d metal (MTi, 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 3d 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