THEORETICAL-STUDY OF BONDING AND ELECTRICAL-CONDUCTIVITY IN COMPOUNDS WITH THE NBAS2 STRUCTURE

The electronic structure of NbAs2 has been studied by means of band electronic structure calculations within the extended Huckel framework. A delocalized picture of the electronic structure emerges, which cannot be expressed in terms of the Zintl rules. NbAs2 is found to be metallic in character but with a low density of states at the Fermi level. Possible relationships between the band structure and the existence of superconductivity at low temperature for the isostructural compound MoAs2 are discussed in light of the BCS (Bardeen-Cooper-Schrieffer) theory.