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The half metallic behavior at high temperature of highly spin-polarized V-based Heusler alloy: DFT calculations

  • Regular Article - Solid State and Materials
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Abstract

Herein, we have investigated the structural, mechanical, magneto-electronic and thermoelectric properties of Vanadium-based Heusler alloy \(\hbox {V}_{\mathrm {2}}\hbox {FeGe}\) via the full-potential linearized augmented plane wave (FP-LAPW) method. The calculated equilibrium ground states of properties reveal that the compound favor the XA-type configuration with a ferromagnetic state. Due to the strong d-electron correlations, we have used the GGA\(+\)U approach to improve the magneto-electronic properties. The magneto-electronic calculation shows a half-metallic behavior with an integer magnetic moment and large band gap in majority spin channel. The calculated elastic properties show that the compound satisfied the criteria stability and the elastic moduli indicated that the studied compound was ductile and anisotropic material. Finally, the thermoelectric responses were computed to explore the potential of this compound and their analysis results are discussed in detail.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: This is a theoretical study and no experimental data.]

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Acknowledgements

This work was financially supported by DGRSDT (The general directorate for scientific research and technological development) under PRFU Project No. B00L02UN220120190002.

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Authors and Affiliations

  1. Laboratoire des Matériaux Magnétiques, Faculté des Sciences exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000, Algeria

    A. Belasri, D. Rached, H. Rached, I. Bourachid, Y. Guermit & M. Caid

  2. Department of Physics, Faculty of Exacts Sciences and Informatics, Hassiba Ben Bouali University of Chlef, Chlef, Algeria

    H. Rached

  3. Department of Exacts Sciences, Higher Teacher Training School of Bou Saada, 28001, Bou Saada, Algeria

    M. Caid

Authors
  1. A. Belasri
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  2. D. Rached
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  3. H. Rached
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  4. I. Bourachid
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  5. Y. Guermit
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Contributions

All the authors were involved in the preparation of the manuscript. Individual contributions to the present manuscript: – A. BELASRI: contributed to the majority of the 1st manuscript (calculation, writing the 1st manuscript). – H. RACHED and D. RACHED: contributed to the major revision of the manuscript and contributed to the interpretation of the results. – I. BOURACHID, Y. GUERMIT and M. CAID: contributed to the discussion of the whole paper and developed the theoretical framework. All the authors have read and approved the final manuscript.

Corresponding author

Correspondence to H. Rached.

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The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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Belasri, A., Rached, D., Rached, H. et al. The half metallic behavior at high temperature of highly spin-polarized V-based Heusler alloy: DFT calculations. Eur. Phys. J. B 94, 110 (2021). https://doi.org/10.1140/epjb/s10051-021-00127-6

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  • DOI: https://doi.org/10.1140/epjb/s10051-021-00127-6

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