Studies of the electronic structures of MoSi2

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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.