The band structures of some transition metals and their NaCl‐type compounds

Abstract

The band structures of Group IVB (Ti, Zr, Hf), VB (V, Nh, ?b) and VIB (Cr, Mo, W) transition metals and some of their carbides and nitridea (TM, ZrN, HfN, VC, NbC, ?gC, VN, NbN, ' I " ) with NaC1-type (Bl-type) structure have been calculated by using the tight-binding method within the Extended Hiickel approximation (EHT). The energy bands, densities of states and crystal orbital overlap populations are given. The relationship between the bonding properties and the superconducting transition temperatures (T,) of them is discussed. The influences of various kinds of metallic atoms and changes of bond length on Tc are also discussed.