Electronic structure of Co1–xFexS2

Abstract

AbstractWe present a detailed DFT‐based electronic structure calculation of Co1–x Fex S2, a model ferromagnetic system with tunable spin polarization, P . It is shown that the position of the Fermi level and the spin polarization can be controlled by x, the Fe concentration. We predict that for x = 0 the system has predominantly minority carriers corresponding to P = –75%. Upon doping to x = 0.25, the system becomes half‐metallic with majority carriers, i.e., P = 100%. The high spin polarization in a wide range of x has been essentially confirmed experimentally. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)