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

  • A. Benidris
  • A. Zaoui
  • M. Belhadj
  • M. Djermouni
  • S. Kacimi
Original Paper

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.

Keywords

Intermetallic compounds Ab initio calculations Electronic structure Magnetic properties 

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Copyright information

© Springer Science+Business Media New York 2015

Authors and Affiliations

  • A. Benidris
    • 1
  • A. Zaoui
    • 1
  • M. Belhadj
    • 1
  • M. Djermouni
    • 1
  • S. Kacimi
    • 1
  1. 1.Laboratoire de Physique Computationnelle des Matériaux (LPCM)Université Djillali Liabès de Sidi Bel-AbbèsSidi Bel-AbbèsAlgeria

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