Energy band structure of vanadium, zirconium, and niobium monocarbides

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 twoecntrc approximation, taking into account the ns and ( n -

Band structure of transition metal compounds

“…More recently, SE-LCAO calculations for the band structures of vanadium carbide, zirconium carbide and niobium carbide have been performed by Potoroeha et al [17] The purpose was partiallyto studythe influence of the structure of the metal atom on the bands, and partially to determine the contribution of various atomic orbitals of different symmetry to the formation of the bands.…”

“…[11] [11,12] [21] [19,21,22] [ 19,21,22] [18, 21,22] [18, 21,22] Cluster SE-LCAO [15,16] [15] [17] 17] [20] [2O] [15, [17] [15] [15] Many of the more important of these calculations have been carried out by the group at Vienna (Neckel, Schwarz, Weinberger, Eibler and collaborators) who have used an SC-APW method combined with an LCAO interpolation procedure [3]. These calculations can be regarded as developments of the early work by Ern and Switendick [4] and Conklin and co-workers [5,6].…”