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Half-Metallicity Ferromagnetism in Half-Heusler XCaZ (X = Li, Na; Z = B, C) compounds: an Ab Initio Calculation

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Abstract

The search for ferromagnetic semiconductors and stable half-metallic ferromagnets remains a high priority in solid-state physics. A general understanding of structure–property relationships is a necessary prerequisite for the design of new materials. In this study, the band structures and magnetic properties of the form XCaZ (Y = Ca) compounds in the half-Heusler structure have been calculated with the full-potential linear augmented plane wave (FP-LAPW) method within the spin density functional theory. The calculations reveal that the nonmagnetic element can induce stable ferromagnetic state in alkaline metals. The most stable atomic arrangement is when XCaZ occupy the (0, 0, 0), (1/4, 1/4, 1/4) and (3/4, 3/4, 3/4) positions. For the majority spin channel the Fermi level is located in the band gap, and for the minority spin there is no energy gap around the Fermi level, which gives a direct evidence of the half-metallic behavior.

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  1. http://www.nature.com/ncomms/2014/140530/ncomms4974/full/ncomms4974.html#ref1

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Authors and Affiliations

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

    Radjaa Benabboun & Abdelkader Tadjer

  2. Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, Sidi-Bel-Abbès, 22000, Algeria

    Radjaa Benabboun, Dalila Mesri, Abdelaziz Lakdja & Omar Benhelal

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  1. Radjaa Benabboun
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  2. Dalila Mesri
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  3. Abdelkader Tadjer
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  4. Abdelaziz Lakdja
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  5. Omar Benhelal
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Correspondence to Abdelkader Tadjer.

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Benabboun, R., Mesri, D., Tadjer, A. et al. Half-Metallicity Ferromagnetism in Half-Heusler XCaZ (X = Li, Na; Z = B, C) compounds: an Ab Initio Calculation. J Supercond Nov Magn 28, 2881–2890 (2015). https://doi.org/10.1007/s10948-015-3113-7

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  • DOI: https://doi.org/10.1007/s10948-015-3113-7

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