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DFT-based investigation of the structural, magnetic, electronic, half-metallicity and elastic properties in the all-d heusler compounds: the case of \(\hbox {Co}_{\mathrm {2}}\hbox {VZn}\) and CoVZn

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Abstract

The aim of this work is to predict some physical properties of the new type of Heusler alloys. We perform an ab-initio calculation to determine the structural, electronic, elastic properties of the full-Heusler \(\hbox {Co}_{\mathrm {2}}\hbox {VZn}\) and the half-Heusler CoVZn alloys. The calculations are based on the full-potential linearized augmented plane wave (FP-LAPW) method implemented in WIEN2k code, adopting three different exchange potentials. Based on the WC-GGA\(+\)U approximation, we showed that the studied alloys are ferromagnetic materials. The calculation results of electronic properties obtained by mBJ-LDA shows that the \(\hbox {Co}_{\mathrm {2}}\hbox {VZn}\) compound is a half-metal with a magnetic moment obeys the Slater Pauling rule. This result represents a genuine distinction compared to the all-d Heusler compounds studied in the available literature. Furthermore, the calculations using the WC-GGA\(+\)U confirm the mechanical stability of both materials. The Young’s modulus E exhibits a strong anisotropy in the monocrystalline state.

Graphic Abstract

Investigation of the physical properties of Heulser alloys \(\hbox {Co}_{\mathrm {2}}\)VZn and CoVZn as candidates for spintronic applications

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The authors declare that all data supporting the finding of this study are available within the article.]

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Authors and Affiliations

  1. Laboratory of Materials Physic, University of Amar Telidji, Laghouat, Algeria

    Sabrina Nia, Ibn Khaldoun Lefkaier & Brahim Lagoun

  2. Laboratory of Materials Physical-Chemistry, University of Amar Telidji, Laghouat, Algeria

    Salah Khenchoul

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  1. Sabrina Nia
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  2. Salah Khenchoul
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  3. Ibn Khaldoun Lefkaier
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  4. Brahim Lagoun
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Correspondence to Salah Khenchoul.

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Nia, S., Khenchoul, S., Lefkaier, I.K. et al. DFT-based investigation of the structural, magnetic, electronic, half-metallicity and elastic properties in the all-d heusler compounds: the case of \(\hbox {Co}_{\mathrm {2}}\hbox {VZn}\) and CoVZn. Eur. Phys. J. B 94, 118 (2021). https://doi.org/10.1140/epjb/s10051-021-00124-9

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