Electronic structure of β-FeSi2

Abstract

Ab initio calculations of the electronic structure of β-${\mathrm{FeSi}}_2$ show that this material, in agreement with experiment, is a semiconductor. The calculated hole and electron masses of the band-edge states are ≃0.8${\mathit{m}}_0$. A particularly strong coupling of the band-edge states to the lattice is suggested. This may cause the mobilities, even in pure β-${\mathrm{FeSi}}_2$ samples, to be very low at ambient temperature.