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Structural, elastic, electronic, magnetic, and half-metallic properties of a novel rare earth-based quaternary Heusler Alloys LaXTiSi (X = Co, Rh, Ir)

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Abstract

The lanthanum-based LaXTiSi (X = Co, Rh, Ir) quaternary Heusler alloys have been investigated by employing the density functional theory. According to the structural study, the Y-type (III) structure is more stable for all compounds. The elastic study shows that all alloys are intrinsically stable systems. The band structure and the density of state (DOS) calculated by the GGA approach indicate the half-metallic behavior for the LaXTiSi (X = Co, Rh, Ir) compounds with minority spin band gap values 0.78 eV, 0.76 eV, and 0.89 eV respectively. The half-metallic character is confirmed by the total magnetic moment obtained; for all compounds, the total magnetic moment is equal to 2μB which is in accord with the Slater-Pauling rule (\(M={Z}_{tot}-18)\).

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Authors and Affiliations

  1. Material and Energies Research Laboratory, Tamanghasset University, 11000, Tamanghasset, Algeria

    Djilali Amari

  2. Material Sciences Department, Faculty of Sciences and Technologies, Tamanghasset University, 11000, Tamanghasset, Algeria

    Djilali Amari

  3. Material Sciences Department, Faculty of Sciences and Technologies, Tissemsilt University, 38000, Tissemsilt, Algeria

    Mohamed Mokhtari & Fethallah Dahmane

  4. Laboratoire d’Etudes Physique Des Matériaux, Université Des Sciences Et de Technologies USTO-MB, BP 1505 El M’Naouar, Oran, Algeria

    Mohamed Mokhtari

  5. Laboratoire de Physique Quantique Et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000, Mascara, Algeria

    Fethallah Dahmane

  6. Department of Physics, Faculty of Matter Sciences, (Algeria) Laboratory of Physical Engineering, University of Tiaret, Tiaret, Algeria

    Ghlamallah Benabdellah

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  1. Djilali Amari
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Amari, D., Mokhtari, M., Dahmane, F. et al. Structural, elastic, electronic, magnetic, and half-metallic properties of a novel rare earth-based quaternary Heusler Alloys LaXTiSi (X = Co, Rh, Ir). emergent mater. 6, 299–306 (2023). https://doi.org/10.1007/s42247-022-00414-7

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