First-Principle Investigations of (Ti1–xVx) 2FeGa Аlloys. A Study on Structural, Мagnetic, Еlectronic, and Еlastic Рroperties

OpenAlex İngilizce

The structural, magnetic, electronic and elastic properties of ternary and quaternary (Ti1 ‒ xVx)2FeGa alloys with inverse-Heusler (XA) structure were investigated at x = 0, 0.25, 0.50, 0.75, and 1. The crystal structures of (Ti1 – xVx)2FeGa compounds are cubic (space group: F $$\bar {4}$$ 3m) with Hg2CuTi prototype for x = 0 and 1. At x = 0.5 the structure is also cubic (space group: F $$\bar {4}$$ 3m) with LiMgPdSn protype, while it is tetragonal (space group: P $$\bar {4}$$ m2) at x = 0.25 and 0.75. Calculated optimized lattice parameters (a and c), bulk modulus (B), and elastic constants (Cij) are consistent with the available data in the literature. Total and partial magnetic moments of (Ti1 – xVx)2FeGa alloys were obtained. An increase in the total magnetic moment values were observed upon addition of V to the Ti2FeGa alloy. From spin polarized band calculations, Ti2FeGa, (Ti0.75V0.25)2FeGa, TiVFeGa, and V2FeGa have a minority-spin energy gap of 0.65, 0.38, 0.83, and 0.64 eV, respectively, and they are guessed as half-metallic ferromagnets. According to the results of second-order elastic constants, these compounds met the Born mechanical stability criteria. In addition, according to Pugh criteria, it was found that they have a ductile structure and show anisotropic behavior.