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Strain-induced structural phase transition and the rotation of polarization in BaTiO3 films

Authors :
Yang Minmin
Zhou Pengxia
Zhu Senjie
Gu Xiaowei
Chonggui Zhong
Source :
Computational Materials Science. 181:109713
Publication Year :
2020
Publisher :
Elsevier BV, 2020.

Abstract

Based on the density-functional theory, the structural transitions manipulated by the biaxial strains are investigated in BaTiO3 film using the first-principles calculations. It is found that when the compressive strain is increased continuously in the single domain BaTiO3 films, a phase transition occurs from r phase to c phase, on the contrary, when the tensile strain is increased, there will be a successive phase transition from t phase to r phase, then to aa phase. All structural phase transitions are second-order, and r phase always integrates into other phases after phase transitions. Furthermore, it is found that the spontaneous polarization vector P → can rotates continuously in the 1 ¯ 10 plane, and fails to mutate during phase transition. At last, we also explain this strain induced polarization rotation in detail according to the orbital hybridization between Ti-O ions.

Details

ISSN :
09270256
Volume :
181
Database :
OpenAIRE
Journal :
Computational Materials Science
Accession number :
edsair.doi...........f60fc48433ec307a384b7e5ddafbd03a