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

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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.

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Authors and Affiliations

  1. Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, B.O 227, 27000, Mostaganem, Algeria

    Sabria Terkhi, Zoubir Aziz & Tayeb Lantri

  2. University of Mascara, B.O 305, 29000, Mascara, Algeria

    Samir Bentata

  3. Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000, Sidi Bel Abbès, Algeria

    Boucif Abbar

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  1. Sabria Terkhi
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  2. Samir Bentata
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  3. Zoubir Aziz
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  4. Tayeb Lantri
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  5. Boucif Abbar
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Correspondence to Sabria Terkhi.

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Terkhi, S., Bentata, S., Aziz, Z. et al. First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite. Indian J Phys 92, 847–854 (2018). https://doi.org/10.1007/s12648-018-1174-8

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  • DOI: https://doi.org/10.1007/s12648-018-1174-8

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