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Investigation of electronic structure and half-metallic ferromagnetic behavior with large half-metallic gap in \(\hbox {Sr}_{1-x}\hbox {V}_{x}\hbox {O}\)

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Abstract

In this study, we investigate the electronic structure and magnetic properties of V-doped rock-salt SrO as a \(\hbox {Sr}_{1-x}\hbox {V}_{x}\hbox {O}\) ternary compound at concentration \(x = 0.25\) by the use of first-principle calculations of density functional theory using the full potential linearized augmented plane wave method. The electronic structures of \(\hbox {Sr}_{0.75}\hbox {V}_{0.25}\hbox {O}\) have a half-metallic character due to the metallic nature of majority-spin states and semiconducting features of minority-spin states. From results of the magnetic properties, we have found that the \(\hbox {Sr}_{0.75}\hbox {V}_{0.25}\hbox {O}\) has a total magnetic moment of \(3\,\mu _{\mathrm{B}}\) and the p–d exchange coupling is ferromagnetic between V magnetic impurity and the host carriers of O atoms. The \(\hbox {Sr}_{0.75}\hbox {V}_{0.25}\hbox {O}\) compound exhibits a wide half-metallic gap of 1.00 eV; this factor is a fundamental characteristic of half-metallic ferromagnetic materials for spintronics applications.

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Authors and Affiliations

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

    Mohamed Berber & Allel Mokaddem

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

    Bendouma Doumi

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

    Allel Mokaddem

  4. Faculty of Engineering, Department of Engineering Physics, Ankara University, 06100, Tandogan, Ankara, Turkey

    Yesim Mogulkoc

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

    Abdelkader Tadjer

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  1. Mohamed Berber
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  2. Bendouma Doumi
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  4. Yesim Mogulkoc
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Correspondence to Mohamed Berber, Bendouma Doumi or Allel Mokaddem.

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Berber, M., Doumi, B., Mokaddem, A. et al. Investigation of electronic structure and half-metallic ferromagnetic behavior with large half-metallic gap in \(\hbox {Sr}_{1-x}\hbox {V}_{x}\hbox {O}\) . J Comput Electron 16, 542–547 (2017). https://doi.org/10.1007/s10825-017-1038-z

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  • DOI: https://doi.org/10.1007/s10825-017-1038-z

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