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The effect of substitution of Cr impurities at the In sites on the structural, electronic and magnetic properties of InSb: a DFT study within mBJ potential

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Abstract

In this work, we have investigated the structural, electronic and magnetic properties of In1 − xCrxSb alloys in zinc blende at concentrations x = 0.125, 0.25, 0.50, 0.75, 0.875 and 1. We have performed our calculations by the use of first-principle methods based on spin-polarized density functional theory, where the electronic exchange–correlation potential is treated by the generalized gradient approximation GGA-WC and the improved TB-mBJ approach. The calculated structural parameters of InSb are in good agreement with the available theoretical and experimental data. The ternary In1 − xCrxSb alloys show half-metallic ferromagnetic behavior with a spin polarization of 100% at the Fermi level. The total magnetic moments are 3 μB for all compounds and the interaction is antiferromagnetic between Cr–Sb and Sb–In sites. These materials are half-metallic ferromagnets, and they can be potential candidates for spintronic applications.

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Authors and Affiliations

  1. Laboratory of Physico-Chemical Studies, University of Saida, 20000, Saida, Algeria

    Abdelhak Laroussi, Abdelkader Boudali & Hocine Bahloul

  2. Centre Universitaire Nour Bachir El-Bayadh, 32000, El Bayadh, Algérie

    Mohamed Berber & Allel Mokaddem

  3. Laboratoire d’Instrumentation et Matériaux Avancés, Centre Universitaire Nour Bachir El-Bayadh, BP 900 route Aflou, 32000, El-Bayadh, Algérie

    Mohamed Berber, Bendouma Doumi & Allel Mokaddem

  4. Faculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Saida, 20000, Saida, Algeria

    Bendouma Doumi

  5. Applied Materials Laboratory, Research Center, Sidi Bel-Abbès Djillali Liabes University, 22000, Sidi Bel-Abbès, Algeria

    Hamza Abid

  6. Renewable Energy Laboratory and Dynamic Systems, Faculté Des Sciences Ain-Chock, Université Hassan II de Casablanca, Casablanca, Morocco

    Hayat Moujri

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  1. Abdelhak Laroussi
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Laroussi, A., Berber, M., Doumi, B. et al. The effect of substitution of Cr impurities at the In sites on the structural, electronic and magnetic properties of InSb: a DFT study within mBJ potential. Appl. Phys. A 125, 676 (2019). https://doi.org/10.1007/s00339-019-2973-2

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