Systematic investigation of structural, magneto-electronic, mechanical, thermophysical, optical and thermoelectric properties of HfVZ (Z = Ga, In, Tl) inverse Heusler alloy for spintronics applications.

The structural stability, magneto-electronic, mechanical, thermodynamic, thermoelectric and optical, characteristics of the HfVZ (Z = Ga, In, Tl) Heusler alloy are revealed and understood by a comprehensive investigation employing density functional theory simulations. The stability of these alloys in F-43m phase is confirmed by structural optimizations and cohesive energies, which also provide the equilibrium lattice parameters. Compared to generalized gradient approximations, modified Becke-Johnson methods were more effective in determining the electrical structure and ground state attributes. HfVZ (Z = Ga, In, Tl) is predicted to have half-metallic ferromagnetic characteristics with indirect spin-up gaps based on the band structure analysis and density of state calculations. Stability of these compounds is determined by calculating the elastic constants indicating the ductile nature of these alloys. The quasi-harmonic Debye model is used to predict the effects of temperature and pressure on thermodynamic characteristics, conveying the alloys' thermodynamic stability. To estimate the thermoelectric performance of these materials, we compute electrical conductivities and Seebeck coefficients. The optical parameters like absorption coefficient, optical conductivity, dielectric constants etc., were determined to show the photo-voltaic applications of these alloys. Hence, the finding will lead to future research on developing new types of Hafnium based Heusler alloys for spintronics, thermoelectric and optoelectronics applications.