| Full text | |
| Author(s): |
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]
Total Authors: 6
|
| Affiliation: | [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
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | International Journal of Quantum Chemistry; v. 120, n. 1 JAN 1 2020. |
| Web of Science Citations: | 1 |
| 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 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) | |
| FAPESP's process: | 13/07296-2 - CDMF - Center for the Development of Functional Materials |
| Grantee: | Elson Longo da Silva |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |