Modeling the magnetic and optoelectronic properties of cubic perovskites CaLO 3 (L = Ge and Sn) via GGA+U approximation

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Abstract This manuscript presents extensively the ab initio computational research work on the structural, mechanical, and optoelectronic characteristics of calcium‐based CaLO 3 (L = Ge and Sn) oxide perovskites. The research is based on density functional theory (DFT) within WIEN2K simulation. Birch–Murnaghan fit optimization indicates structural stability of both CaGeO 3 and CaSnO 3 complexes. The precise modified Becke–Johnson potential with GGA+U approximation is simulated for electronic properties. At X–M symmetries, the band structures of both molecules exhibit a wide bandgap semiconducting nature with an indirect energy band gap of 2.90 eV for CaGeO 3 and 2.91 eV for CaSnO 3 . The band structure and the contribution of various electronic states were determined using density of states calculations. The density of states results are totally consistent with the electronic band structure optimization. The elastic stability and interatomic bonding were checked through the simulation of elastic constants via the IRelast package. The elastically determined properties of these compounds are mechanical stability, anisotropy, ductility, hardness to scratches, and great resistance to plastic deformation. The semiconducting indirect wide band gap energy behavior presented an insight into the analysis of the optical properties of both perovskites. These compounds’ optical properties demonstrate that they are effective optical conductors and absorbers at high energies. At a relatively low energy range, both perovskites are transparent to incident photons. Our results indicate that these complexes can be used in high‐energy UV devices due to their low energy absorption and up to 60% reflectance. To the best of our comprehension, this is the first comprehensive computational calculation of CaLO 3 (L = Ge and Sn) with unconfirmed experimentally validated mechanical, electronic, and optical characteristics. Effective uses in photovoltaic and fuel cell development can be predicted from the electronic and optical characteristics of the reported molecules, following accurate and good results.

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