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First-Principles Predictions on Half-Metallic Results of RBaMn2O6-δ (R = Nd, Pr, La and δ = 0, 1) Double Perovskite Compounds

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Abstract

The structural, electronic, and half-metallic properties of double perovskite RBaMn2O6-δ (X = Nd, Pr, La and δ = 0, 1) compounds are carried out by employing full-potential linearized augmented plane wave (FP-LAPW) method. Perdew-Burke-Ernzerhof-generalized gradient approximations (PBE-GGA) are used for the exchange-correlation potential. Features such as the lattice constant, bulk modulus, and its pressure derivative are reported. The optimized lattice parameters are found to be in good accord with experiment. Based on the calculated band structures, we found that the RBaMn2O6 (R = Nb, Pr, La) are half-metallic ferromagnets with a magnetic moment of 10, 9, and 7 μB/fu and half-metallic flip gaps of 1.31, 1.43, and 1.17 eV, respectively. Our compounds are identified as potential candidates for spintronic applications and magnetoelectronic fields.

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Authors and Affiliations

  1. Laboratory for Developing New Materials and their Characterizations, University of Setif 1, Setif, Algeria

    Saadi Berri

  2. Department of Physics, Faculty of Science, University of M’sila, 28000, M’sila, Algeria

    Saadi Berri, Nadir Bouarissa & Mourad Attallah

  3. Laboratory of Materials Physics and Its Applications, University of M’sila, 28000, M’sila, Algeria

    Nadir Bouarissa

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  1. Saadi Berri
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  2. Nadir Bouarissa
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  3. Mourad Attallah
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Correspondence to Saadi Berri.

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Berri, S., Bouarissa, N. & Attallah, M. First-Principles Predictions on Half-Metallic Results of RBaMn2O6-δ (R = Nd, Pr, La and δ = 0, 1) Double Perovskite Compounds. J Supercond Nov Magn 33, 1737–1746 (2020). https://doi.org/10.1007/s10948-020-05426-0

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