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Electronic and magnetic properties of Fe2SiC

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Abstract

The electronic structure and magnetic properties of Fe2SiC 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), Fe2SiC 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 Fe2SiC increases from 0.41 to 4.33μ B when the Hubbard U parameter for iron is considered.

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Authors and Affiliations

  1. Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Faculté des Sciences Exactes, Université Djilali Liabès de Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algérie

    Nadjet Metadjer, Lilia Beldi & Bachir Bouhafs

  2. Centre de Recherche sur les Ions, les Matériaux et la Photonique (CIMAP), UMR 6252, CNRS ENSICAEN, CEA UCBN, 6 Boulevard du Maréchal Juin, 14050, Caen, France

    Nadjet Metadjer & Pierre Ruterana

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  1. Nadjet Metadjer
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  2. Lilia Beldi
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  3. Bachir Bouhafs
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  4. Pierre Ruterana
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Metadjer, N., Beldi, L., Bouhafs, B. et al. Electronic and magnetic properties of Fe2SiC. Eur. Phys. J. B 87, 240 (2014). https://doi.org/10.1140/epjb/e2014-50068-6

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