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Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO3
Zhu, C.1; Xia, K.1; Qian, G. R.1; Lu, C. L.1; Luo, W. Z.1; Wang, K. F.1; Liu, J.-M.1,2,3
Corresponding AuthorLiu, J.-M.(liujm@nju.edu.cn)
2009-02-15
Source PublicationJOURNAL OF APPLIED PHYSICS
ISSN0021-8979
Volume105Issue:4Pages:8
AbstractUsing 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.
Keywordab initio calculations antiferroelectricity barium compounds ferroelectric transitions high-pressure solid-state phase transformations permittivity phonon dispersion relations soft modes
Funding OrganizationNational Natural Science Foundation of China ; National Key Projects for Basic Researches of China
DOI10.1063/1.3080245
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaPhysics
WOS SubjectPhysics, Applied
WOS IDWOS:000263803300065
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/96923
Collection中国科学院金属研究所
Corresponding AuthorLiu, J.-M.
Affiliation1.Nanjing Univ, Nanjing Natl Lab Microstruct, Nanjing 210093, Peoples R China
2.S China Normal Univ, Sch Phys, Guangzhou 510006, Guangdong, Peoples R China
3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
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.
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