Band-structure calculations of Fe_1/3TaS₂and Mn_1/3TaS₂, and transport and magnetic properties of Fe_0.28TaS₂

Abstract

Band-structure calculations of ferromagnetic Fe1/3TaS2 and using the augmented spherical-wave method are reported. The calculations give a spin magnetic moment of 4.35 μB per Fe for Fe1/3TaS2 and 4.18 μB per Mn for Mn1/3TaS2. The local moments at Fe and Mn induce a magnetic polarisation of the Ta 5dz2 band, which is parallel to the local moment for Fe1/3TaS2 and antiparallel for Mn1/3TaS2. Measurements of the transport properties of Fe0.28TaS2 show a large spin-disorder contribution to the resistivity and a large anomalous Hall effect. The anomalous Hall effect is analysed in terms of side jump and skew scattering contributions. The large magnetisation anisotropy indicates the presence of Fe2+, in agreement with the band-structure calculations.