Yasemin O. Ciftci1, İlknur K. Durukan1, Upasana Rani2, Peeyush Kumar Kamlesh3,*
CMC-Computers, Materials & Continua, Vol.87, No.3, 2026, DOI:10.32604/cmc.2026.078722
- 09 April 2026
Abstract This study examines the phase-dependent structural, electronic, optical, and thermodynamic characteristics of the cubic, tetragonal, and orthorhombic phases of BaTiO3 using DFT simulations. Lattice parameters and bulk moduli computed through structural optimizations within the GGA-PBE framework are in good agreement with existing experimental and theoretical studies. All phases exhibit negative formation energies, indicating thermodynamic stability, with the orthorhombic phase being the most stable. Electronic structure calculations reveal indirect band gaps of 2.86, 2.96, and 3.43 eV for the cubic, tetragonal, and orthorhombic phases, respectively. The density of states analysis indicates that O-p states dominate the valence… More >