The electronic structure and optical properties of XSi(X = Fe,Ru,Os): A first principles investigation within the modified Becke–Johnson exchange potential plus LDA

Abstract

The electronic structure, optical reflectivity spectra and optical conductivity of semiconducting transition-metal silicides FeSi, RuSi and OsSi have been investigated by using first principles calculation within the recent developed modified Becke–Johnson exchange potential plus local-density approximation (mBJ+LDA). The electronic structures produced by mBJ+LDA, generalized gradient approximation (GGA) and LDA are rather similar although the band gap has been enlarged more or less by the mBJ+LDA compared to the GGA and LDA for the three compounds. The mBJ+LDA, GGA and LDA all have overestimated the band gap for FeSi and OsSi compared to the experiment. For RuSi, the theoretical gap values are basically close to the experimental values and the improvement of gap by mBJ+LDA is only 0.04eV in comparison with the GGA. The mBJ+LDA and GGA also produce similar results with respect to their optical properties including the reflectivity spectra and optical conductivity except that for the reflectivity spectra of FeSi, the GGA result is little better consistent with the experimental measurement than the mBJ+LDA result. The optical conductivity calculated by mBJ+LDA and GGA both exhibits the absorption edge, in well correspondence to the optical measurement.