Electronic, optical, vibrational and EFG properties of tetragonal BaTiO3 under pressure: By first-principles study

Temperature dependence on phase evolution in the BaTiO3 polytypes studied using ab initio calculations

“…BaTiO 3 (BTO) is a typical perovskite oxide with a band gap energy of nearly 3.2 eV with an ABO 3 perovskite cubic structure and has been studied using several theoretical and experimental methods. Its study under high pressure has been reported by many authors in the last few decades using different methods such as dielectric measurements, Brillouin scattering, Raman scattering, X‐ray diffraction, and the photoacoustic technique . In a recent study, experimental results for pressure‐strained BaTiO 3 show that it first undergoes a phase transition from the tetragonal to orthorhombic/rhombohedral phase occurring above ~2.6 GPa, and then it finally goes to the cubic phase above 8.4 GPa, the phase transition being from tetragonal to cubic at room temperature reported around 2 GPa.…”