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Structure and Magnetic Properties of RESn3 Compounds: GGA + U Calculations

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Abstract

First-principles investigation has been carried out in order to analyze structural, electronic, and magnetic properties of RESn3 compounds, thereby exploiting specific properties for better understanding of their magnetic structure. The generalized gradient approximation + U formalism has been used to account for the strong on-site Coulomb repulsion among the localized RE 4 f electrons. By varying the Hubbard U parameter from 0 to 8 eV, a detailed study of magnetism of these compounds via the density of states DOS and charge densities, is presented.

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Authors and Affiliations

  1. Laboratoire de Physique Computationnelle des Matériaux (LPCM), Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000, Algeria

    A. Benidris, A. Zaoui, M. Belhadj, M. Djermouni & S. Kacimi

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  1. A. Benidris
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  2. A. Zaoui
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  3. M. Belhadj
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  4. M. Djermouni
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  5. S. Kacimi
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Correspondence to A. Zaoui.

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Benidris, A., Zaoui, A., Belhadj, M. et al. Structure and Magnetic Properties of RESn3 Compounds: GGA + U Calculations. J Supercond Nov Magn 28, 2215–2222 (2015). https://doi.org/10.1007/s10948-015-3016-7

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  • DOI: https://doi.org/10.1007/s10948-015-3016-7

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