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First-Principle Calculations of Structural, Electronic, and Magnetic Properties of Cubic Al1−x TM x N (TM = V, Cr, Mn, Fe)

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Abstract

We investigate the structural, electronic, and magnetic properties of zinc-blende diluted magnetic semiconductors (DMS) Al 1−x TM x N for transition metals (TM) = V, Cr, Mn, and Fe at x = 0.125 and 0.25, using first-principle calculations with the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory and local spin-density approximation, in an aim to predict properties of Al 1−x TM x N compounds. We have analysed the reliance of structural parameter values on the composition x in the range of x= 0.125−0.25. Results of calculated electronic structures reveal that Al 1−x TM x N have stable ferromagnetic ground state and they are ideal half-metallic (HM) ferromagnetic at their equilibrium lattice constants. We have also studied the magnetic moment of Al 1−x TM x N by increasing the concentration of TM atom; this is the most important source of the total magnetic moment in these alloys, while the contributions from Al, N, and interstitial moments are minor.

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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, A. Tadjer & B. Doumi

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

    H. Aourag

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  1. F. Dahmane
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  2. A. Tadjer
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Correspondence to F. Dahmane.

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Dahmane, F., Tadjer, A., Doumi, B. et al. First-Principle Calculations of Structural, Electronic, and Magnetic Properties of Cubic Al1−x TM x N (TM = V, Cr, Mn, Fe). J Supercond Nov Magn 27, 2647–2654 (2014). https://doi.org/10.1007/s10948-014-2616-y

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  • DOI: https://doi.org/10.1007/s10948-014-2616-y

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