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First-principle investigation of half-metallic ferromagnetism in octahedrally bonded Cr-doped rock-salt SrS, SrSe, and SrTe

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Abstract

We have investigated the electronic structure and half-metallic ferromagnetism of Sr1−x Cr x Z (Z = S, Se, and Te) in rock-salt structure at concentrations x (x = 0.125, 0.25, 0.5, 0.75 and 0.875) of Cr, using first-principles calculations of density functional theory. The electronic and magnetic properties show that Sr1−x Cr x Z (Z = S and Se) at x = 0.125, 0.25, 0.5, 0.75 and Sr1−x Cr x Te at all concentrations are half-metallic ferromagnets (HMF) with spin polarization of 100% and total magnetic moments of 4μ B  per Cr atom, whereas the HMF character destroyed for Sr1−x Cr x Z (Z = S and Se) at x = 0.875. The integrals Bohr magneton of total magnetic moments confirm the half-metallic ferromagnetic behavior of Sr1−x Cr x Z. We have found that the ferromagnetic state is stable by the 3d-eg (Cr) partially filled states associated with the double-exchange mechanism. Therefore, the Sr1−x Cr x S, Sr1−x Cr x Se, and Sr1−x Cr x Te at low concentration are predicted to be new potential candidates for spintronic applications.

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Authors and Affiliations

  1. Faculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Saïda, 20000, Saïda, Algeria

    Bendouma Doumi & Mohammed Elkeurti

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

    Bendouma Doumi, Fethallah Dahmane & Abdelkader Tadjer

  3. Faculty of Physics, Department of Materials and Components, U.S.T.H.B., Algiers, Algeria

    Allel Mokaddem

  4. Mohamed Boudiaf University of Science and Technology of Oran, 31000, Oran, Algeria

    Lahouari Temimi

  5. Faculty of Physics, Theoretical Physics Laboratory, U.S.T.H.B, Algiers, Algeria

    Nadir Beldjoudi

  6. Institut des Sciences et Technologies, Département sciences de la matière, Centre Universitaire de Tissemsilt, 38000, Tissemsilt, Algeria

    Fethallah Dahmane

  7. 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

  8. Faculty of Physics, U.S.T.H.B., Algiers, Algeria

    Mustapha Ishak-Boushaki

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  1. Bendouma Doumi
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Correspondence to Bendouma Doumi.

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Doumi, B., Mokaddem, A., Temimi, L. et al. First-principle investigation of half-metallic ferromagnetism in octahedrally bonded Cr-doped rock-salt SrS, SrSe, and SrTe. Eur. Phys. J. B 88, 93 (2015). https://doi.org/10.1140/epjb/e2015-50746-9

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  • DOI: https://doi.org/10.1140/epjb/e2015-50746-9

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