| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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
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| Cite this article: |
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WU Hong-Bo, DUAN Yi-Feng, LIU Kun et al 2015 Chin. Phys. Lett. 32 057701 |
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Abstract The effects of pressure on phonon modes of ferroelectric tetragonal P4mm and paraelectric cubic Pm3m 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 A1 and E modes of the tetragonal phase become softer and converge to the F1u mode of the cubic phase. As pressure further increases, the lowest F1u mode first hardens and then softens again, and finally diverges into A1 and E modes. The behaviors of optical phonon modes confirm the ferroelectric-to-paraelectric-to-ferroelectric phase transitions.
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Received: 23 January 2015
Published: 01 June 2015
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| PACS: |
77.80.B-
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(Phase transitions and Curie point)
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62.50.-p
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(High-pressure effects in solids and liquids)
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63.20.D-
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(Phonon states and bands, normal modes, and phonon dispersion)
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