Investigation of structural, mechanical, electro-magnetic, thermoelectric and optical properties of cubic perovskite CsUO₃ by DFT computations

In this paper we have scrutinized the structural, mechanical, electro-magnetic and thermoelectric properties of CsUO₃ perovskite with the help of density functional theory. The ground state stability of the alloy was determined by optimizing their total ground state energies in two different phases which defines that the alloy is stable in ferromagnetic phase. The elastic constants again ensured the stability of the alloy in cubic structure and suggests the ductile nature of the alloy. The electronic profile from GGA and mBJ simulations reflects the half-metallic nature of the alloy. We have studied the thermoelectric response of the material by calculating the different transport parameters. Finally, we have calculated different optical parameters which highlighted the use of this oxide-based perovskite in optoelectronic devices. Considering the above properties suggest the applications of this alloy in solar cells, energy storage devices and various other domains.