Impact of substitution on electronic structure calculated for [formula omitted] series

Abstract

We present our calculation results related to the evolution of the band structure in Fe2P-type series where iron was substituted by manganese and phosphorus was substituted by silicon, which we obtained using methods based on the density functional theory (DFT). These type of materials are important mainly due to their magnetocaloric and catalytic properties. We show how the peaks in the valence band density of states shift with respect to phosphorus or manganese doping. In addition we provide simulated X-ray Absorption Spectra (XAS) calculated at the Mn L-edge and X-ray Photoemission (XPS) valence band spectra.