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DFT + U Analysis of Structural, Electronic, and Magnetic Properties of Mn–As–Sb Ternary Systems

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Abstract

Electronic and magnetic investigations have been carried out on Mn–As–Sb ternary systems and their two end members, MnAs and MnSb, using ab initio techniques based on density functional theory plus U (DFT + U). Although the electronic structures of pure compounds have been extensively studied by first-principles calculations, there have been no reports of first-principles calculations of the evolution of the electronic structure with the composition. In order to get accurate results for these kinds of systems including Mn 3d electrons, we varied the U parameter from 0 to 10 eV for use in local density approximation (LDA) + U approach. The computed structural, electronic, and magnetic properties of MnX (X = As, Sb) are observed to display strong correlation with experimental data. In particular, the best agreement with the experimentis obtained within the LDA + U in which on-site Coulomb interaction parameter U eff for Mn is taken as 3.0 eV. Next, we have studied the energetic, electronic, and magnetic properties of alloys and we have also investigated the effects of compositional disorder in both hexagonal and orthorhombic structures. Several important properties of these materials were established. The improvement achieved with the ab initio LDA + U method and the agreement with the experimental spectra are discussed.

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Authors and Affiliations

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

    A. Dahani, S. Kacimi & A. Zaoui

  2. Laboratoire d’Elaboration et Caractérisation Physico Mécanique et Métallurgique des Matériaux (ECP3M),Département de Génie Electrique, Faculté des Sciences et de la Technologie, Université Abdel Hamid Ibn Badis de Mostaganem, 27000, Mostaganem, Algérie

    A. Boukortt

  3. Nanotechnology Centre, University of Bahrain, PO Box 32038, Sakhir, Kingdom of Bahrain

    M. Bououdina

  4. Department of Physics, College of Science, University of Bahrain, PO Box 32038, Sakhir, Kingdom of Bahrain

    M. Bououdina

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  1. A. Dahani
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  2. S. Kacimi
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  3. A. Boukortt
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  4. M. Bououdina
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  5. A. Zaoui
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Correspondence to A. Zaoui.

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Dahani, A., Kacimi, S., Boukortt, A. et al. DFT + U Analysis of Structural, Electronic, and Magnetic Properties of Mn–As–Sb Ternary Systems. J Supercond Nov Magn 27, 2263–2275 (2014). https://doi.org/10.1007/s10948-014-2590-4

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  • DOI: https://doi.org/10.1007/s10948-014-2590-4

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