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• W2977358600 abstract "Identifying the forces that drive a temperature-induced phase transition is always challenging in the prospect of the first-principles methods. Herein, we perform a first-principles study of the temperature effects on structural, energetic, electronic, and vibrational properties of four BaTiO3 polymorphs using quasi-harmonic approxi-mations. Study of the stability between these four phases, which we break into contributions arising from the vibration of the lattice, electronic structure, and volume expansion/contraction, is helpful to confirm the sequence of phase transitions as cubic ! tetragonal ! orthorhombic ! rhombohedral, as well as its transition tem-peratures. A general mechanism was proposed based on the combination between structural distortions at [TiO6] clusters, vibrational characteristics, and electronic structure. These findings confirm the power of quasi-harmonic approximations to disclose the main fingerprints associated with both thermic and mechanical phase transitions, serving as a guide for further theoretical studies" @default.
• W2977358600 created "2019-10-10" @default.
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• W2977358600 date "2019-10-01" @default.
• W2977358600 modified "2023-09-29" @default.
• W2977358600 title "Temperature dependence on phase evolution in the BaTiO ₃ polytypes studied using ab initio calculations" @default.
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• W2977358600 doi "https://doi.org/10.1002/qua.26054" @default.
• W2977358600 hasPublicationYear "2019" @default.
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