Ab Initio Investigation on Half-Heusler Compounds CoVZ (Z = P, Bi, Sb, As): Understanding Structural, Electronic, Magnetic, and Elastic Behavior

Pardeep Kumar Jangra; Anshul Singh; Sukhender .

Abstract

The structural, electrical, mechanical, and magnetic properties of Half-Heusler CoVZ (Z= P, Bi, Sb, and As) compounds have been studied using the ab initio method. Here, we use the full potential linearized augmented plane wave (FP-LAPW) method, which is implemented by WIEN2k. The compounds CoVZ (Z= P, Bi, Sb, and As) are near to the Fermi level as implemented in the WIEN2k algorithm, exhibiting 100% spin polarization with finite band gaps of 0.61, 0.67, 0.65, and 0.68 eV, respectively. These materials are found to have semiconducting properties. The calculated magnetic moments of these compounds, CoVZ (Z= P, Bi, Sb, and As), are 1.31, 1.35, 1.27, and 1.20 μB. Here, we observe that the computed results of the algorithm and the Slater-Pauling rule have great tuning. The investigation leads us to the conclusion that every compound—aside from CoVAs and CoVSb—is ductile. A measure of a material's stiffness and flexibility is the bond index, denoted by the notation CP = C12 - C44. The same kind of result is shown by Cauchy pressure and Pugh's ratio. Covalent character is indicated by CoVAs' poisson ratio. Materials can be compared by placing them in decreasing order of hardness, for instance, CoVP > CoVBi > CoVSb > CoVAs.

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