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Dynamic Investigations of Pressure-Induced Abnormal Phase Transitions in PbTiO3
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作者 吴宏博 段益峰 +4 位作者 刘坤 吕东 秦丽霞 石礼伟 唐刚 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第5期138-141,共4页
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-cub... 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. 展开更多
关键词 Ti Pb Dynamic investigations of Pressure-Induced Abnormal phase Transitions in PbTiO3
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