摘要
The band structures of Group IVB (Ti, Zr, Hf), VB (V, Nb, Ta) and VIE (Cr, Mo, W) transition metals and some of their carbides and nitrides (TiN, ZrN, HfN, VC, NbC, TaC, VN, NbN, TaN) with NaCl-type (B1-type) structure have been calculated by using the tight-binding method within the Extended Huckel 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-c) of them is discussed. The influences of various kinds of metallic atoms and changes of bond lengths on T-c are also discussed.
The band structures of Group IVB (Ti, Zr, Hf), VB (V, Nb, Ta) and VIE (Cr, Mo, W) transition metals and some of their carbides and nitrides (TiN, ZrN, HfN, VC, NbC, TaC, VN, NbN, TaN) with NaCl-type (B1-type) structure have been calculated by using the tight-binding method within the Extended Huckel 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-c) of them is discussed. The influences of various kinds of metallic atoms and changes of bond lengths on T-c are also discussed.
基金
Project supported by the National Natural Science Foundation of China and the Foundation of the State Key Laboratory of Structural Chemistry of China.
