Journal of Superconductivity and Novel Magnetism

, Volume 30, Issue 9, pp 2581–2590 | Cite as

GGA + U Study of Electronic and Magnetic Properties of Pr(Fe/Cr)O3 Cubic Perovskites

  • M. Rezaiguia
  • W. Benstaali
  • A. Abbad
  • S. Bentata
  • B. Bouhafs
Original Paper
First Online:
Received:
Accepted:

Abstract

First principles calculations based on density functional theory have been employed to study the structural, electronic and magnetic properties of Pr(Fe/Cr)O3 perovskite.The calculations were performed by fullpotential linearized augmented plane wave method with generalized gradient (GGA) and GGA + U approximations for the exchange and correlation functionals. The electronic properties show that PrCrO3 exhibits a complete half-metallic character for both approximations GGA and GGA + U with integer magnetic moment, while for PrFeO3, a metallic behavior with GGA is seen and a half-metallic attitude with GGA + U (for U ≥4eV) is depicted. It was found that Hubbard coefficient affects PrFeO3, while the value of eV is the most appropriate for PrCrO3.

Keywords

Perovskites Magnetic moment Hubbard coefficient First principles calculations 
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Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  • M. Rezaiguia
    • 1
  • W. Benstaali
    • 1
  • A. Abbad
    • 1
  • S. Bentata
    • 1
  • B. Bouhafs
    • 2
  1. 1.Laboratory of Technology and Solid Properties, Faculty of Sciences and TechnologyAbdelhamid Ibn Badis UniversityMostaganemAlgeria
  2. 2.Modelling and Simulation in Materials Science LaboratoryDjillali Liabès University of Sidi Bel-AbbèsSidi Bel-AbbesAlgeria

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