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A Novel Theoretical Prediction of Electronic Structure, Phase Stability, and Half-Metallic Ferromagnetic Behavior of New Quaternary RhFeTiZ (Z = Al, Si) Heusler Alloys

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Abstract

The structural, electronic, and magnetic properties of new quaternary RhFeTiZ (Z = Al, Si) Heusler alloys were investigated, using the first-principle full-potential linearized-augmented plane wave (FP-LAPW) method with both generalized gradient approximation with Hubbard term U (GGA + U) and GGA + U plus modified Beck–Johnson (GGA + U + mBJ) exchange potentials. The RhFeTiZ (Z = Al, Si) compounds are stable in the ferromagnetic type I structure. The electronic and magnetic properties of RhFeTiZ (Z = Al, Si) compounds were calculated with GGA + U and improved with GGA + U + mBJ potential in the stable type I structure. We found that RhFeTiAl is a conventional semiconductor for both GGA + U and GGA + U + mBJ potential, whereas the RhFeTiSi is a nearly half-metallic for GGA + U and exhibits a half-metallic ferromagnetic behavior with spin polarization of 100 % for GGA + U + mBJ potential. The total magnetic moments are 0 and 1 μ B for RhFeTiAl and RhFeTiSi, respectively, which are in agreement with the Slater–Pauling rule. Therefore, the RhFeTiSi seems to be a potential candidate for spintronic applications.

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Authors and Affiliations

  1. Faculty of Sciences, Department of Physics, Hassiba Benbouali University of Chlef, 02000, Chlef, Algeria

    Samiha Dergal

  2. Solid State Physics Team, Theoretical Physics Laboratory, Abou Bekr Belkaid University of Tlemcen, Box 119, 13000, Tlemcen, Algeria

    Samiha Dergal, Souheyla Mamoun & Abdelkrim Elhasnaïne Merad

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

    Bendouma Doumi

  4. Faculty of Physics, Department of Materials and Components, University of Science and Technology Houari Boumediene (USTHB), Algiers, Algeria

    Allel Mokaddem

  5. Faculty of Sciences, Department of Physics, Abou Bekr Belkaid University of Tlemcen, Box 119, 13000, Tlemcen, Algeria

    Souheyla Mamoun & Abdelkrim Elhasnaïne Merad

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  1. Samiha Dergal
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  2. Bendouma Doumi
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Correspondence to Samiha Dergal.

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Dergal, S., Doumi, B., Mokaddem, A. et al. A Novel Theoretical Prediction of Electronic Structure, Phase Stability, and Half-Metallic Ferromagnetic Behavior of New Quaternary RhFeTiZ (Z = Al, Si) Heusler Alloys. J Supercond Nov Magn 29, 2953–2959 (2016). https://doi.org/10.1007/s10948-016-3640-x

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  • DOI: https://doi.org/10.1007/s10948-016-3640-x

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