Temperature dependence on phase evolution in the BaTiO3 polytypes studied using ab initio calculations
| dc.contributor.author | Oliveira, Marisa Carvalho de | |
| dc.contributor.author | Ribeiro, Renan Augusto Pontes | |
| dc.contributor.author | Silva, Elson Longo da | |
| dc.contributor.author | Delmonte, Maurício Roberto Bomio | |
| dc.contributor.author | Motta, Fabiana Villela da | |
| dc.contributor.author | Lazaro, Sérgio Ricardo de | |
| dc.date.accessioned | 2021-10-08T20:31:08Z | |
| dc.date.issued | 2019-10 | |
| dc.description.embargo | 2029-12-30 | |
| dc.description.resumo | 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 | pt_BR |
| dc.identifier.citation | OLIVEIRA, Marisa C.; RIBEIRO, Renan A. P.; LONGO, Elson; BOMIO, Maurício R. D.; MOTTA, Fabiana V.; LAZARO, Sergio R.. Temperature dependence on phase evolution in the BaTiO 3 polytypes studied using ab initio calculations. International Journal of Quantum Chemistry, [S.L.], v. 120, n. 1, p. 26054-26054, out. 2019. Disponível em: https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26054. Acesso em: 02 fev. 2021. http://dx.doi.org/10.1002/qua.26054. | pt_BR |
| dc.identifier.doi | 10.1002/qua.26054 | |
| dc.identifier.issn | 1097-461X | |
| dc.identifier.issn | 0020-7608 | |
| dc.identifier.uri | https://repositorio.ufrn.br/handle/123456789/43761 | |
| dc.language | en | pt_BR |
| dc.publisher | Wiley | pt_BR |
| dc.rights | Attribution 3.0 Brazil | * |
| dc.rights.uri | http://creativecommons.org/licenses/by/3.0/br/ | * |
| dc.subject | BaTiO3 | pt_BR |
| dc.subject | DFT | pt_BR |
| dc.subject | Phase transition | pt_BR |
| dc.subject | Temperature-dependent | pt_BR |
| dc.title | Temperature dependence on phase evolution in the BaTiO3 polytypes studied using ab initio calculations | pt_BR |
| dc.type | article | pt_BR |
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