2013•AIP conference proceedingsRequires access

Ab-initio study of the electronic properties of MoSi[sub 2]

Mani Shugani, Mahendra Aynyas, S. P. Sanyal

Abstract

The full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) has been used to investigate the electronic properties of MoSi2 (space group-I4/mmm). The band structure and density of states are computed. The band structure and density of states around the Fermi level suggest that this compound has a semimetal like characteristic.

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Key concepts: Semimetal, Electronic band structure, Electronic structure, Fermi level, Condensed matter physics, Plane wave, Ab initio, Density of states