Studies of the electronic structures of MoSi2

Abstract

The electronic states of MoSi₂ in the body-centred tetragonal CaC₂ structure have been studied using the self-consistent linear muffin-tin orbital method. The core states are treated in a fully relativistic way, whereas for the valence states a semirelativistic approximation is utilised. The results show that the majority of Mo d electrons interact with Si p electrons; therefore there exists a strong p-d hybridisation state in MoSi₂. The energy band structure is compared with that calculated by the fully relativistic LCGO (linear combination of Gaussian orbitals) method; it was found that the spin-orbit coupling has little effect on the band structure of MoSi₂. The total and the projected densities of states are also calculated and compared with the photo-emission data.