Electronic and optical properties of the (FeOs)Si-2 ternaries

In this letter, we discuss the interesting changes in the band structure of two ternary (FeOs)Si-2 configurations with respect to the isostructural binary beta -FeSi2 and OsSi2 compounds. Our first-principle calculations also demonstrate that one of the ternaries is a direct-bandgap semiconductor with an appreciable value of the oscillator strength of the first direct transition at 0.78 eV. (C) 2001 American Institute of Physics