Insight into the electronic and thermodynamic properties of NbSi from first-principles calculations.

The electronic and thermodynamic properties of NbSi with four structures (C40, C11, C54 and C49) were studied in terms of first-principle calculations. The band structure and density of states of four NbSi are calculated. Those disilicides show electronic properties because the band gap between the conduction band and the valence band is near the Fermi level.