First-principles calculations of electronic, optical, and thermodynamic properties of SrSi2

Abstract

The electronic, optical, and thermodynamics properties for SrSi2 crystals have been investigated by using the first-principles total energy calculations. The electronic structures of SrSi2 show that the top of the valence band is determined by Si 3p states, the bottom of the conduction band is determined by Sr 3d states, and the band structure presents an indirect narrow-gap semiconductor character with energy gap of 0.0618 eV. Finally, the optical and thermodynamic properties are obtained and discussed in detail for the first report.