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Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni)

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Abstract

In this paper, ab initio electronic structure calculations are applied to study half-metallic properties of Heusler alloys X2MnGe (X = Sc, Fe, Ni) with both CuHg2Ti-type and AlCu2Mn-type structures using first-principles calculations based on density functional theory (DFT). The exchange-correlation energy of electrons is described in the generalized gradient approximation (GGA). The results showed that for all compounds X2MnGe, the AlCu2Mn-type structure is energetically more stable than CuHg2Ti-type structure at the equilibrium volume. The Sc2MnGe and Fe2MnGe are half-metallic in the CuHg2Ti- and AlCu2Mn-type structures, respectively; finally, Ni2MnGe have a metallic character in both CuHg2Ti- and AlCu2Mn-type structures.

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Authors and Affiliations

  1. Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000, Sidi Bel-Abbes, Algeria

    F. Dahmane, D. Mesri, B. Doumi, A. Tadjer, B. Abbar, A. Yakoubi & M. Boutaleb

  2. Laboratoire d’Étude et Prédiction de Matériaux, URMER, Département de Physique, Faculté des Sciences, Université A. Belkaid, Tlemcen, 13000, Tlemcen, Algeria

    H. Aourag

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  1. F. Dahmane
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  2. D. Mesri
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  3. B. Doumi
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  4. A. Tadjer
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  5. B. Abbar
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  6. A. Yakoubi
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  7. M. Boutaleb
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  8. H. Aourag
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Correspondence to F. Dahmane.

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Dahmane, F., Mesri, D., Doumi, B. et al. Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni). J Supercond Nov Magn 28, 2063–2069 (2015). https://doi.org/10.1007/s10948-015-2994-9

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  • DOI: https://doi.org/10.1007/s10948-015-2994-9

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