Elastic constants and observed ferromagnetism in inverse Heusler alloy Ti2CoAs using kjpaw pseudopotentials: A first-principles approach

Abstract We performed density functional calculations of the structural parameters, spin-polarized projected density of state and elastic properties of X2CoAs (X = Mn, Ti) inverse Heulser alloys, within the Generalised Gradient Approximation (GGA). At first, we determined the stable phases of the alloys and other parameters such as lattice parameters, bulk modulus, its pressure derivatives, as well as the three independent elastic constants. The elastic constants show that the alloys are stable and are brittle in nature as revealed by the Cauchy stress parameters (C12 – C44). The results also show Mn2CoAs inverse Heusler alloy is better plasticity material compared to Ti2CoAs inverse Heusler alloy. The spin polarised projected density of state of the Heusler alloys was obtained and reported. The present calculations predicted both alloys to be Ferromagnetic in nature with Mn2CoAs having better magnetic property than Ti2CoAs.