Abstract
First-principles-based DFT calculations have been carried out to analyze the structural, mechanical, elastic anisotropic, Vickers hardness, electronic, optical, and thermodynamic properties of TlBO(3) (B = Cr, Mn) for the first time. We determined the lattice parameters, which are in good agreement with the previous results. The Born criteria was ensured by the elastic constants, which also confirms the ductility of the solid. The elastic constants were also used to evaluate and analyze some related physical properties. The values of Vickers hardness were calculated to determine the hardness and relative application of both TlCrO(3) and TlMnO(3). Though the metallic characteristics were evaluated via the investigation of the electronic band structure and density of states, both TlCrO(3) and TlMnO(3) reveal semiconducting behavior under spin-orbit polarization with up-spin and down-spin configurations. Significant constants such as absorption, conductivity, reflectivity, dielectric, loss function, and refractive index were also considered and determined without spin and with spin. As a result, various possible electronic, optical, and optoelectronic applications were predicted. TlBO(3) (B = Cr, Mn) was also found to be reliable for thermal barrier coating (TBC) as indicated by the evaluated values of thermal conductivity and Debye temperature.