Abstract
Recently, magnetic field induced low magnetization tetragonal martensite to high magnetization cubic austenite transformation has been realized in Heusler alloy Co50V34Ga16 (Applied Physics Letters 112, 211903 (2018)). In this paper, first-principles calculations have been performed on Heusler alloy Co2V1.5Ga0.5 to reveal the mechanism for magnetostructural transition. It has been found that the alloy prefers to crystallize into ferromagnetic L2(1) type structure at austenite, with Co atoms tending to occupy the Wyckoff sites A (0, 0, 0) and C (0.5, 0.5, 0.5), V atoms occupying at site B (0.25, 0.25, 0.25), Ga and the extra V atoms entering D (0.75, 0.75, 0.75) site. Moments of Co and V atoms parallel to each other and a total formula moment of 2.95 mu(B) is achieved. A potential of tetragonal distortion from ferromagnetic cubic structure to non-magnetic tetragonal structure has been predicted from the view of energetically favorable state. The stability of tetragonal Co2V1.5Ga0.5 is further confirmed by the phonon spectrum. The peaks of d(x2-y2) and d(z2) states for Co and V(D) 3d states near the Fermi level for the cubic structure split at the tetragonal structure, implying the structural transition is mainly attributed to the band Jahn-Teller effect. The hybridization between the Co 3d states and the 3d states of V at D site plays an important role in the martensitic transformation. A volume contraction of 1.3% is obtained accompanying with the magnetostructural transition.