Band structure of ZrB2, VB2, NbB2, and TaB2 hexagonal diborides: Comparison with superconducting MgB2

The band structure and Fermi surface parameters of ZrB2, VB2, NbB2, and TaB2 hexagonal diborides are considered in the framework of the self-consistent full-potential LMTO method in comparison with the relevant parameters of an MgB2 isostructural superconductor. The factors responsible for the superconducting properties of AlB2-like diborides are analyzed, and the results obtained are compared with previous calculations and available experimental data. (C) 2002 MAIK Nauka/Interperiodica.