Investigation of structural, electronic, magnetic, and mechanical stability of a non-trivial topology phase in compound full-Heusler alloys TiHfFeX (X=Al, Ga, In)

Abstract

In this paper, we present studies relating to the structural, electronic, magnetic and mechanical properties of TiHfFeX ([Formula: see text], Ga, In) full Heusler alloys. We will use the GGA-PBE, TB-mBj, GGA-PBEsol, and GGA-WC approximation implemented in the density functional of the theory as integrated into the Wien2k software. However, the full Heusler alloys studied are considered in the ferromagnetic phase for different structural stabilities of the TiHfFeAl, TiHfFeGa and TiHfFeIn phases. types I, II or III, respectively. Calculation of band structures and total electron density of states shows that these alloys can both exhibit topologically non-trivial semi-metallic characteristics with energy bandgaps of 0.010[Formula: see text]eV, 0.014[Formula: see text]eV and 0.018[Formula: see text]eV. The electronic stability of ’such a Heusler structure will have nothing to do with its mechanical stability. Calculations reveal that the systems exhibit semi-metallic ferromagnetism. The elastic constants and the associated elastic moduli confirm its stability given by different elastic constants namely the Cauchy pressure, Poisson’s ratio, the anisotropy factor, Young’s modulus and the shear modulus.