Eur. Phys. J. B (2021) 94: 118
https://doi.org/10.1140/epjb/s10051-021-00124-9

Regular Article - Solid State and Materials

DFT-based investigation of the structural, magnetic, electronic, half-metallicity and elastic properties in the all-d heusler compounds: the case of ${\text{Co}}_2\text{VZn}$ and CoVZn

¹ Laboratory of Materials Physic, University of Amar Telidji, Laghouat, Algeria
² Laboratory of Materials Physical-Chemistry, University of Amar Telidji, Laghouat, Algeria

^b mahdikhenchoul@gmail.com

Received: 9 December 2020
Accepted: 13 May 2021
Published online: 31 May 2021

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 ${\text{Co}}_2\text{VZn}$ 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 ${\text{Co}}_2\text{VZn}$ 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.