Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO3

doi:10.1063/1.3080245

IMR OpenIR

	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
通讯作者	Liu, J.-M.(liujm@nju.edu.cn)
	2009-02-15
发表期刊	JOURNAL OF APPLIED PHYSICS
ISSN	0021-8979
卷号	105 期号:4 页码:8
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.
关键词	ab initio calculations antiferroelectricity barium compounds ferroelectric transitions high-pressure solid-state phase transformations permittivity phonon dispersion relations soft modes
资助者	National Natural Science Foundation of China ; National Key Projects for Basic Researches of China
DOI	10.1063/1.3080245
收录类别	SCI
语种	英语
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
WOS类目	Physics, Applied
WOS记录号	WOS:000263803300065
出版者	AMER INST PHYSICS
引用统计	被引频次：12[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/96923
专题	中国科学院金属研究所
通讯作者	Liu, J.-M.
作者单位	1.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
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.