Structural, Elastic Stability, Electronic, and Magnetic Properties of the Quaternary Heusler Alloy CoMnVSi: An Ab Initio Study

Abstract: This study investigates the structural, mechanical stability, electronic, magnetic, and thermal properties of the quaternary Heusler alloy CoMnVSi, by using the full-potential linearized augmented plane wave (FP-LAPW) method, as a part of the Density Functional Theory (DFT) as implemented in wien2k software. The potential for exchange and correlation is described by the generalized gradient approximation as proposed by Wu and Cohen (WC-GGA) to calculate the structural and mechanical properties, whereas the Becke and Johnson modified by Tran–Blaha (TB-mBJ) approximation is applied for the electronic and magnetic properties. The total energy calculated as a function of the volume shows that the Type-II ferromagnetic (FM) structure is the most stable for this material. The elastic constants and their associated elastic moduli, as well as the thermal properties, were calculated. The results indicate that the alloy is mechanically stable with extremely high mechanical anisotropy and interatomic central forces in all types of structures. Additionally, CoMnVSi alloy in its Type-II phase exhibits a half-metallic behavior with the total magnetic moment equal 1µB, there by satisfying the Slate-Pauling rule. These results classify CoMnVSi as a new half-metallic Ferromagnets (HM-FM) material with a 100% spin polarization which is suitable for spintronic applications.