Band structure of superconducting dodecaborides YB12 and ZrB12

The band structure of superconducting UB12-like cubic dodecaborides, namely, YB12 and ZrB12, is calculated in the framework of the self-consistent full-potential linearized muffin-tin orbital (FLMTO) method. The calculated parameters of the electronic subsystems of YB12 and ZrB12 dodecaborides are analyzed and compared with the relevant parameters of the hypothetical dodecaborides squareB(12) (square is a metal vacancy) and BB12; nonsuperconducting AlB2-like layered diborides, namely, YB2 and ZrB2; and a new superconductor, MgB2. (C) 2003 MAIK Nauka/Interperiodica.