Electronic and magnetic properties of Fe 2 SiC

Nadjet Metadjer, Lilia Beldi, Bachir Bouhafs and Pierre Ruterana

The European Physical Journal B: Condensed Matter and Complex Systems, 2014, vol. 87, issue 10, 1-9

Abstract: The electronic structure and magnetic properties of Fe 2 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 2 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 2 SiC increases from 0.41 to 4.33μ B when the Hubbard U parameter for iron is considered. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1140/epjb/e2014-50068-6

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