DFT-based investigation of the structural, magnetic, electronic, half-metallicity and elastic properties in the all-d heusler compounds: the case of Co2VZn and CoVZn

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 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 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 Co 2 VZn and CoVZn as candidates for spintronic applications