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Magnetic, Optoelectronic, and Thermodynamic Properties of Sr2CrXO6 (X = La and Y): Half-Metallic and Ferromagnetic Behavior

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Abstract

The effects of spin polarization on the structure, magnetic, and optoelectronic properties of Cr-based series of double perovskites Sr2CrXO6 (X = La and Y) have been studied by using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k code, within the generalized gradient approximation (GGA), GGA + U, and GGA plus Trans-Blaha-modified Becke–Johnson (TB-mBJ) as the exchange correlation. Our results show a similar half-metallic ferromagnetic ground state for both materials. From the electronic properties, it is found that Sr2CrYO6 has a direct band gap at (Γ-Γ) direction and Sr2CrLaO6 has an indirect band gap at (Γ-W) direction. Furthermore, we have computed the optic and thermodynamic properties which are investigated for the first time. Consequently, the magnetic, optoelectronic, and thermodynamic properties show these compounds are promising for high technological applications, namely spintronic materials.

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Authors and Affiliations

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

    Slimane Haid, Bouabdellah Bouadjemi, Samir Bentata, Tayeb Lantri, Ali Zitouni & Zoubir Aziz

  2. Faculty of Art and Sciences, Physics Department, University of Sakarya, Sakarya, 54100, Turkey

    Ali Çoruh

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

    Bachir Bouhafs

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  1. Slimane Haid
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  2. Bouabdellah Bouadjemi
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  3. Samir Bentata
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Correspondence to Samir Bentata.

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Haid, S., Bouadjemi, B., Bentata, S. et al. Magnetic, Optoelectronic, and Thermodynamic Properties of Sr2CrXO6 (X = La and Y): Half-Metallic and Ferromagnetic Behavior. J Supercond Nov Magn 31, 3965–3979 (2018). https://doi.org/10.1007/s10948-018-4643-6

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  • DOI: https://doi.org/10.1007/s10948-018-4643-6

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