Effect of temperature and frequency on the studies of structural and dielectric behavior of ABO3 type orthorhombic perovskite

Prediction of dielectric constants of ABO3-type perovskites using machine learning and first-principles calculations

“…1(c)) is conducted by considering the following criteria: (1) the convex hull energy should be lower than 0.025 eV per atom, (2) the bandgap is larger than 0.1 eV, and (3) materials containing noble gases and toxic (Pb and Hg) elements are excluded. 39 Finally, the remaining number of ABO 3 structures, whose dielectric constants need to be calculated, reached 216. Among perovskites with ABO 3 stoichiometric formulas, cubic is the most common space group.…”