The structural, electronic and magnetic properties of Co1−xFexS2

Abstract

The structural, electronic and magnetic properties of Co1−xFexS2 (x = 0.00, 0.25, 0.50, 0.75 and 1.00) alloys have been investigated by the spin-polarized first-principles calculations. The lattice constants and volumes of the Co1−xFexS2 (x = 0.25, 0.50 0.75 and 1.00) are smaller than those of CoS2. The CoS2 is nearly half-metal (HM), while Co0.75Fe0.25S2 is HM and both Co0.50Fe0.50S2 and Co0.25Fe0.75S2 are metal. The Co1−xFexS2 (x = 0.00, 0.25, 0.50 and 0.75) is magnetic, while the FeS2 is a nonmagnetic semiconductor. The conduction band minimum in spin-down channel of Co1−xFexS2 (x = 0.00, 0.25, 0.50, 0.75 and 1.00) is contributed by antibonding S-3p states. In HM Co0.75Fe0.25S2, the electrons are more localized around S atoms and there exists buildup of charge in Co/Fe-3d(t2g) states at the expense of charge in Co/Fe-3d(eg) states.