Spectral permittivity tensor and density functional theory calculations on the Hensler compound Co2FeAl0.5Si0.5

Abstract

The Heusler compound Co2FeAl0.5Si0.5 is an interesting material for spintronic applications due to its predicted half-metal ferromagnetic character with a large band gap in the minority states. In this work, we present the optical and magneto-optical properties of a Co2FeAl0.5Si0.5 bulk sample at room temperature. The spectral permittivity is found to be dominated by an absorption peak at 1.4 eV, originating mostly from absorptions by minority electrons. The best agreement between the experimentally obtained spectral permittivity tensor and the ab initio calculated one is for the local density approximation potential, closely followed by the generalized gradient approximation potential. However, the half-metallic ferromagnet character with 100% spin polarization is preserved only in calculations employing the Coulomb interaction correction (+U). This suggests that Co2FeAl0.5Si0.5 is probably not a half metal as a single minority d-band dips below the Fermi level.