High-Pressure and Temperature Dependence of Electronic, Magnetic, Elastic, Thermodynamic, and Transport Properties of Full-Heusler Alloys Co2YIn (Y = Nb, Zr)

Structural, elastic, magnetic, and electronic properties of Co2YIn (Y = Nb, Zr) have been investigated by means of the full-potential linearized augmented plane wave along with generalized gradient approximation + U/modified Becke-Johnson method in the stable Fm-3m phase. The optimized equilibrium lattice parameter in stable phase is 6.1744 for Co2NbIn and 6.2824 for Co2ZrIn. We have calculated the spin-resolved density of states for both the alloys to show that the ferromagnetic behavior of Co2NbIn is due to the exchange splitting of Co and Nb atoms and due to Co and Zr in Co2ZrIn. In spin-up configuration, there is absence of energy gap while an energy gap can be seen in spin-down state for both the alloys exhibiting a half-metallic character. Through the elastic constants and their discussions, we have predicted the elastic behavior of the materials. The quasi-harmonic approximations have been employed to study the pressure- and temperature-dependent thermodynamic properties. The Boltzmann theory is employed to investigate the electronic transport properties of these alloys. The defined material properties may pay as a prime stand for the application of material in spintronics and thermoelectrics.