A Critical Study of Phase Stability and Electronic, Magnetic, and Elastic Properties in the Inverse Heusler Cr2MnSi Alloy: a First-Principles Calculations

Ab initio calculations were systematically investigated for nonmagnetic (NM), ferromagnetic (FM), and antiferromagnetic (AFM) states of new full-Heusler alloy Cr2MnSi in Hg2CuTi and Cu2MnAl-type structures. The calculations are based on the density functional theory, with the full potential linear muffin-tin orbital (FP-LMTO) method. The results show that the ferromagnetic Hg2CuTi prototype structure is the most stable. The optimized lattice parameter is found to be 5.643 Å, with the total magnetic moment 0.30 μB. The electronic band structure calculations revealed that Cr2MnSi exhibits a metallic ferromagnet behavior. Using the Mehl method, we have also calculated the elastic constants and their related parameters such as Poisson’s ratio, Young modulus, Zener anisotropy, shear modulus, Kleinman parameter ξ, Lamé constants (λ, μ), Cauchy pressure Pc, microhardness parameter, and the melting temperature Tm. Our calculation validates the conditions of mechanical stability in the cubic crystal. The estimation of the Curie temperature shows that the Cr2MnSi compound is a good candidate for the spintronic application.