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

Sabrina Nia (), Salah Khenchoul (), Ibn Khaldoun Lefkaier () and Brahim Lagoun ()
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Sabrina Nia: University of Amar Telidji
Salah Khenchoul: University of Amar Telidji
Ibn Khaldoun Lefkaier: University of Amar Telidji
Brahim Lagoun: University of Amar Telidji

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 6, 1-9

Abstract: 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 $$\hbox {Co}_{\mathrm {2}}\hbox {VZn}$$ Co 2 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 $$\hbox {Co}_{\mathrm {2}}\hbox {VZn}$$ Co 2 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 $$\hbox {Co}_{\mathrm {2}}$$ Co 2 VZn and CoVZn as candidates for spintronic applications

Date: 2021
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DOI: 10.1140/epjb/s10051-021-00124-9

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