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Investigation of the Substituting Effect of Chromium on the Electronic Structures and the Half-Metallic Ferromagnetic Properties of BaO

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Abstract

The first-principle methods of density functional theory were used to investigate the doping effect of 3d chromium (Cr) impurities on the electronic properties and the ferromagnetic arrangement of (BaO) barium oxide such as Ba1−xCrxO compounds at concentrations x = 0.25, 0.5, and 0.75. The p–d exchange coupling between 2p states of oxygen (O) and 3d (Cr) partially filled levels induces magnetism in the Ba1−xCrxO compounds. The majority- and minority-spin states exhibit respectively metallic and semiconducting features, leading to a half-metallic (HM) character with 100% spin polarization for all concentrations. The Ba0.75Cr0.25O, Ba0.5Cr0.5O, and Ba0.25Cr0.75O compounds have integral total magnetic moments of 4 μB per Cr atom with HM gaps of 0.055, 0.218, and 0.308 eV, respectively. These behaviors form accurate half-metallic ferromagnets and make Ba1−xCrxO as potential materials for possible spintronics applications.

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Authors and Affiliations

  1. Laboratory of Physico-Chemical Studies, University of Saida, 20000, Saida, Algeria

    Habiba Lakhdari & Mohammed Elkeurti

  2. Department of Physics, Faculty of Sciences, Dr. Tahar Moulay University of Saida, 20000, Saida, Algeria

    Bendouma Doumi

  3. Centre Universitaire Nour Bachir El Bayadh, 32000, El Bayadh, Algeria

    Allel Mokaddem

  4. Theoretical Physics Laboratory, U.S.T.H.B., Algiers, Algeria

    Allel Mokaddem

  5. Unité de Catalyse et Chimie du Solide (UCCS), UMR CNRS 8181, Faculté des Sciences, Université d’Artois, Rue Jean Souvraz, SP 18, 62307, Lens, France

    Adlane Sayede

  6. IFIMUP and IN-Institute of Nanoscience and Nanotechnology, Universidade do Porto, 4169-007, Porto, Portugal

    João Pedro Araújo

  7. Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, 22000, Sidi Bel-Abbes, Algeria

    Abdelkader Tadjer

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  1. Habiba Lakhdari
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Correspondence to Habiba Lakhdari, Bendouma Doumi or Allel Mokaddem.

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Lakhdari, H., Doumi, B., Mokaddem, A. et al. Investigation of the Substituting Effect of Chromium on the Electronic Structures and the Half-Metallic Ferromagnetic Properties of BaO. J Supercond Nov Magn 32, 1781–1790 (2019). https://doi.org/10.1007/s10948-018-4878-2

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