We obtained the transport coefficients using the Boltzmann theory. To understand the stability of the alloys at different pressures and temperatures, we investigated various thermodynamic parameters using the Quasi-Harmonic Debye model. Additionally, the computed second-order elastic parameters reveal their ductile nature of them.
The band structures of each of these Heusler alloys exhibit a half-metallic nature. We employed the Generalised Gradient Approximation and modified Becke-Johnson potentials to explore the electronic structure. It was found that these alloys stabilized in the ferromagnetic phase in type I. The ground state stability was determined by optimising the energy in various configurations like type I, II, and III. By using density functional theory, we have explored the structural, electro-mechanical, thermophysical and thermoelectric properties of CoZrSi and CoZrGe Heusler alloys.
