Temperature dependence on phase evolution in the BaTiO3 polytypes studied using ab initio calculations

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]

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

• 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