First-Principle Investigations of (Ti1-xVx)(2)FeGa.lloys. A Study on Structural, Magnetic, Electronic, and Elastic Properties

Abstract

The structural, magnetic, electronic and elastic properties of ternary and quaternary (Ti1-xVx)(2)FeGa 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)(2)FeGa compounds are cubic (space group: F (3) over barm) with Hg2CuTi prototype for x = 0 and 1. At x = 0.5 the structure is also cubic (space group: F (3) over barm) with LiMgPdSn protype, while it is tetragonal (space group: P m2) at x = 0.25 and 0.75. Calculated optimized lattice parameters (a and c), bulk modulus (B), and elastic constants (C-ij) are consistent with the available data in the literature. Total and partial magnetic moments of (Ti1 - xVx)(2)FeGa 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)(2)FeGa, 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.