| Texto completo | |
| Autor(es): |
Oliveira, Marisa C.
[1]
;
Ribeiro, Renan A. P.
[2]
;
Longo, Elson
[2]
;
Bomio, Mauricio R. D.
[1]
;
Motta, Fabiana V.
[1]
;
de Lazaro, Sergio R.
[3]
Número total de Autores: 6
|
| Afiliação do(s) autor(es): | [1] Univ Fed Rio Grande do Norte, Dept Mat Engn, LSQM Lab Chem Synth Mat, Natal, RN - Brazil
[2] Univ Fed Sao Carlos, CDMF UFSCar, POB 676, BR-13565905 Sao Carlos, SP - Brazil
[3] Univ Estadual Ponta Grossa, Dept Chem, Ponta Grossa - Brazil
Número total de Afiliações: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | International Journal of Quantum Chemistry; v. 120, n. 1 JAN 1 2020. |
| Citações Web of Science: | 1 |
| 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 approximations. 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 temperatures. 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. (AU) | |
| Processo FAPESP: | 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais |
| Beneficiário: | Elson Longo da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |