Energy band structure of vanadium, zirconium, and niobium monocarbides

Abstract

Abstract The results of calculations of the electron energy spectrum and the contribution of atomic states to the formation of band structure of vanadium, niobium, and zirconium monocarbides based on the tight‐binding method arc reported. The calculations were performed in two‐centre approximation, taking into account the ns and ( n – 1) d‐orbitals of metal atoms and 2s, 2p carbon atoms. The secular equation was solved in 214 points, 1/48th of the Brillouin zone. A discussion of results and their comparison with experimental data are presented.