Prediction of structural, electronic, and lattice dynamical properties of ABO3 [A = K, Rb, Cs; B = Sn, Sb] perovskite compounds

Abstract

The structural, elastic, anisotropic, electronic, and lattice dynamical properties of ABO3 (A = K, Rb, Cs; B = Sn, Sb) perovskite compounds were explored using the generalized gradient approximation (GGA) with the ab-initio method based on density functional theory (DFT) implemented in VASP (Vienna Ab-initio Simulation Package). The independent elastic constants of ABO3 perovskite compounds were calculated by using the stress–strain method, and the results show that all compounds are stable as mechanical. The bulk and shear moduli, Young’s modulus, and Poisson’s ratio of the compounds investigated were derived from the calculated elastic constants of the compounds considered. What is more, the ABO3 type perovskite compounds have been determined electronic structure. The study has found that KSnO3 and RbSnO3 have exhibited a semiconductor nature with 0.945 and 0.544 eV bandgaps, respectively. Additionally, the charge transportation of the compounds considered has been assessed using Bader charge analysis. Lattice dynamical properties have been calculated and plotted for compounds considered. The results have been compared to those of other studies, and our findings are consistent with those of other studies.