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Calculations of the Structural, Elastic, Magnetic, and Electronic Properties of the New Compound BaZr0.5Mn0.5O3 with Tetragonal Structure

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Abstract

Based on the density functional theory, we have calculated the structural properties of the BaZrO3 (BZO) cubic structure with PBE-GGA, PBEsol-GGA, and LDA approximations. The equilibrium lattice constant within GGA-PBEsol (a = 4.1847 Å) is in very good agreement with the experimental data (Holland and Redfern, Miner. Mag. 61: 65, 1997). The calculations of elastic properties of pure and doped BaZrO3 are calculated with PBEsol-GGA; both BZO and BZM are compressible and show a brittle nature. According to calculated electronic and magnetic properties, it is found that Mn-doped BaZrO3 system is a half metallic and exhibits a ferromagnetic character. The total magnetic moment of the cell is equal to3.57 µB; this value comes from manganese atom (Mn) with a value of 3.176 µB. The magnetic moments of barium, oxygen, and zirconium atoms are approximately equal to zero.

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Authors and Affiliations

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

    Fatma Temmar, Abdelkader Boudali & Fatima Driss Khodja

  2. Laboratory of the Condensed Matter Physics, Faculty of Sciences Ben M’Sik, Hassan II University of Casablanca, Casablanca, Morocco

    Hayat Moujri & Abderrahmane Semmeq

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  1. Fatma Temmar
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  2. Abdelkader Boudali
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  3. Fatima Driss Khodja
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  5. Abderrahmane Semmeq
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Correspondence to Abdelkader Boudali.

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Temmar, F., Boudali, A., Driss Khodja, F. et al. Calculations of the Structural, Elastic, Magnetic, and Electronic Properties of the New Compound BaZr0.5Mn0.5O3 with Tetragonal Structure. J Supercond Nov Magn 31, 3339–3346 (2018). https://doi.org/10.1007/s10948-018-4594-y

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  • DOI: https://doi.org/10.1007/s10948-018-4594-y

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