Electronic structure and spin polarization of Fe$_{1-x}$Mn(Co,Ni)$_x$S$_2$ alloys from first principles

Abstract

Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations $x=\frac{1}{4},\frac{1}{2},\frac{3}{4}$ together with the ground states of the pure compounds. The electronic structure is discussed with the goal to identify candidates for half metals, which are of interest for spintronics applications. We find interesting candidates at high concentration of the Mn-doped FeS$_2$ and at low concentrations for Ni-doped materials. For the Mn alloys we also note the proximity to a low-spin to high spin transition. For Co-doped materials we reproduce the well known finding of half metallicity over the entire concentration range.