Dynamic Investigations of Pressure-Induced Abnormal Phase Transitions in PbTiO3
The effects of pressure on phonon modes of ferroeleetrie tetragonal P4mm and paraelectric cubic Pm3m PbTiOa are systematically investigated by using first-principles simulations. The pressure-induced tetragonal-to-cubie and subsequent cubic-to-tetragonal phase transitions are the second-order transi...
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| Published in | 中国物理快报：英文版 no. 5; pp. 138 - 141 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.05.2015
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0256-307X 1741-3540 |
| DOI | 10.1088/0256-307X/32/5/057701 |
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| Abstract | The effects of pressure on phonon modes of ferroeleetrie tetragonal P4mm and paraelectric cubic Pm3m PbTiOa are systematically investigated by using first-principles simulations. The pressure-induced tetragonal-to-cubie 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 Flu 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-ferroeleetric phase transitions. |
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| AbstractList | The effects of pressure on phonon modes of ferroeleetrie tetragonal P4mm and paraelectric cubic Pm3m PbTiOa are systematically investigated by using first-principles simulations. The pressure-induced tetragonal-to-cubie 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 Flu 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-ferroeleetric phase transitions. |
| Author | 吴宏博 段益峰 刘坤 吕东 秦丽霞 石礼伟 唐刚 |
| AuthorAffiliation | Department of Physics, China University of Mining and Technology, Xuzhou 221116 |
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| DocumentTitleAlternate | Dynamic Investigations of Pressure-Induced Abnormal Phase Transitions in PbTiO3 |
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| Notes | 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） 11-1959/O4 The effects of pressure on phonon modes of ferroeleetrie tetragonal P4mm and paraelectric cubic Pm3m PbTiOa are systematically investigated by using first-principles simulations. The pressure-induced tetragonal-to-cubie 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 Flu 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-ferroeleetric phase transitions. |
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| Snippet | The effects of pressure on phonon modes of ferroeleetrie tetragonal P4mm and paraelectric cubic Pm3m PbTiOa are systematically investigated by using... |
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| StartPage | 138 |
| SubjectTerms | 仿真系统 压力 声子模 异常 相变 立方相 第一原理 钛酸铅 |
| Title | Dynamic Investigations of Pressure-Induced Abnormal Phase Transitions in PbTiO3 |
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