Electronic and magnetic properties of Fe<Subscript>2</Subscript>SiC

The electronic structure and magnetic properties of Fe<Subscript>2</Subscript>SiC compound have been studied using the framework of an all-electron full-potential linearized augmented-plane wave (FP-LAPW) method within the local density (LSDA) and + U corrected (LSDA + U) approximations. An antiferromagnetic spin ordering of Fe atoms is shown to be the ground state for this compound. From the electronic band structures and density of states (DOS), Fe<Subscript>2</Subscript>SiC has a metallic character and from the analysis of the site and momentum projected densities, it is deduced that the bonding is achieved through hybridization of Fe-3d with C-2p states and Fe-3d with Si-3p states. It is also pointed out that the Fe-C bonding is more covalent than Fe-Si. In the FM phase, the spin polarized calculations indicate that the total magnetic moment of Fe<Subscript>2</Subscript>SiC increases from 0.41 to 4.33μ <Subscript>B</Subscript> when the Hubbard U parameter for iron is considered. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014