Properties of βFeSi2 by first principles calculations

Strain dependence of the band structure of (beta) -FeSi2 has been investigated using first principles calculations based on the density functional theory. Indirect transition in the band structure is predicted, when the crystal is strain-free. On the other hand, the band structure changes to the direct transition, when the a-axis is expanded or c- axis is compressed. In (beta) -FeSi2 pseudomorphic layer grown on Si(100) substrate, the direct band structure is expected.