中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO3

文献类型:期刊论文

作者Zhu, C.3; Xia, K.3; Qian, G. R.3; Lu, C. L.3; Luo, W. Z.3; Wang, K. F.3; Liu, J.-M.1,2,3
刊名JOURNAL OF APPLIED PHYSICS
出版日期2009-02-15
卷号105期号:4页码:8
关键词ab initio calculations antiferroelectricity barium compounds ferroelectric transitions high-pressure solid-state phase transformations permittivity phonon dispersion relations soft modes
ISSN号0021-8979
DOI10.1063/1.3080245
通讯作者Liu, J.-M.(liujm@nju.edu.cn)
英文摘要Using the first-principle calculations, we investigate in detail the structure instability resulting from softening of the polar zone-center phonon mode [ferroelectric (FE) instability] and nonpolar zone-boundary mode [antiferrodistortive (AFD) instability] in cubic BaZrO3 (BZO) under hydrostatic pressure P from -20 to 90 GPa. The hydrostatic pressure enhances the AFD instability, while it suppresses and then enhances the FE instability. A sequence of FE -> cubic -> AFD -> AFD/FE phase transitions with increasing P is predicted. A careful examination of the pressure dependence of full phonon dispersions and interatomic force constants in real space reveals the microscopic key interactions in driving the transitions. With increasing pressure P, the drastically evolving short-range forces suppress the FE instability induced by the long-range dipole-dipole forces under low pressure, and enhance both the AFD and FE instability under high pressure. We investigate the dielectric properties of cubic BZO under hydrostatic pressure. The dielectric constant as a function of pressure shows a minimum contributed from the TO1 mode with the lowest frequency. We argue that this pressure dependence of the dielectric constant mainly originates from fluctuations of the SR forces.
资助项目National Natural Science Foundation of China[10674061] ; National Natural Science Foundation of China[50832002] ; National Natural Science Foundation of China[50572038] ; National Key Projects for Basic Researches of China[2006CB921802] ; National Key Projects for Basic Researches of China[2009CB623303]
WOS研究方向Physics
语种英语
WOS记录号WOS:000263803300065
出版者AMER INST PHYSICS
资助机构National Natural Science Foundation of China ; National Key Projects for Basic Researches of China
源URL[http://ir.imr.ac.cn/handle/321006/96922]  
专题金属研究所_中国科学院金属研究所
通讯作者Liu, J.-M.
作者单位1.S China Normal Univ, Sch Phys, Guangzhou 510006, Guangdong, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
3.Nanjing Univ, Nanjing Natl Lab Microstruct, Nanjing 210093, Peoples R China
推荐引用方式
GB/T 7714
Zhu, C.,Xia, K.,Qian, G. R.,et al. Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO3[J]. JOURNAL OF APPLIED PHYSICS,2009,105(4):8.
APA Zhu, C..,Xia, K..,Qian, G. R..,Lu, C. L..,Luo, W. Z..,...&Liu, J.-M..(2009).Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO3.JOURNAL OF APPLIED PHYSICS,105(4),8.
MLA Zhu, C.,et al."Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO3".JOURNAL OF APPLIED PHYSICS 105.4(2009):8.

入库方式: OAI收割

来源:金属研究所

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