First-principles calculations of electronic, optical, and thermodynamic properties of SrSi 2

The electronic, optical, and thermodynamics properties for SrSi 2 crystals have been investigated by using the first-principles total energy calculations. The electronic structures of SrSi 2 show that the top of the valence band is determined by Si 3 p states, the bottom of the conduction band is determined by Sr 3 d 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.