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Indian Journal of Physics

, Volume 92, Issue 7, pp 847–854 | Cite as

First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite

  • Sabria Terkhi
  • Samir Bentata
  • Zoubir Aziz
  • Tayeb Lantri
  • Boucif Abbar
Original Paper
  • 76 Downloads

Abstract

The structural, electronic and magnetic properties of the cubic GdCrO3 perovskite are investigated by mean the full-potential linearized augmented plane wave method based on the density functional theory. We have used three approximations: the generalized gradient (GGA), the GGA + U, where U is on-site Coulomb interaction correction, and the modified Becke–Johnson (mBJ-GGA). Calculated Lattice parameters are where found to be in a very good agreement with experimental measurements. Our results of spin-polarized band structure and density of states show a metallic character of GdCrO3 when using the GGA scheme, whereas a half-metallic ferromagnetic behavior is observed in both cases of GGA + U and mBJ-GGA approaches with an important total magnetic moment of 10.00 μB. The obtained results show that GdCrO3 is an excellent candidate to spintronic applications.

Keywords

GdCrO3 perovskites Structural, electronic and magnetic properties First-principles calculations Spintronic application 

PACS Nos.

75.40.Mg 74.25.Jb 74.25.Gz 

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Copyright information

© Indian Association for the Cultivation of Science 2018

Authors and Affiliations

  1. 1.Laboratory of Technology and Solid’s Properties, Faculty of Sciences and TechnologyAbdelhamid Ibn Badis UniversityMostaganemAlgeria
  2. 2.University of MascaraMascaraAlgeria
  3. 3.Modelling and Simulation in Materials Science LaboratoryDjillali Liabès University of Sidi Bel-AbbèsSidi Bel AbbèsAlgeria

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