Dynamic Investigations of Pressure-Induced Abnormal Phase Transitions in PbTiO3
WU Hong-Bo, DUAN Yi-Feng** , LIU Kun, LV Dong, QIN Li-Xia, SHI Li-Wei, TANG Gang
Department of Physics, China University of Mining and Technology, Xuzhou 221116
Abstract ：The effects of pressure on phonon modes of ferroelectric tetragonal P 4mm and paraelectric cubic Pm 3 m PbTiO3 are systematically investigated by using first-principles simulations. The pressure-induced tetragonal-to-cubic and subsequent cubic-to-tetragonal phase transitions are the second-order transitions, which are different from the phase transitions induced by temperature [Phys. Rev. Lett. 25 (1970) 167]. As pressure increases, the lowest A 1 and E modes of the tetragonal phase become softer and converge to the F 1u mode of the cubic phase. As pressure further increases, the lowest F 1u mode first hardens and then softens again, and finally diverges into A 1 and E modes. The behaviors of optical phonon modes confirm the ferroelectric-to-paraelectric-to-ferroelectric phase transitions.
收稿日期: 2015-01-23
出版日期: 2015-06-01
:
77.80.B-
(Phase transitions and Curie point)
62.50.-p
(High-pressure effects in solids and liquids)
63.20.D-
(Phonon states and bands, normal modes, and phonon dispersion)
引用本文:
. [J]. 中国物理快报, 2015, 32(5): 57701-057701.
3 . Chin. Phys. Lett., 2015, 32(5): 57701-057701.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/32/5/057701
或
https://cpl.iphy.ac.cn/CN/Y2015/V32/I5/57701
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2015, Vol. 32 
