Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO(3)

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	Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO(3)
	C. Zhu ; K. Xia ; G. R. Qian ; C. L. Lu ; W. Z. Luo ; K. F. Wang ; J. M. Liu
刊名	Journal of Applied Physics
	2009
卷号	105 期号:4
关键词	ab initio calculations antiferroelectricity barium compounds ferroelectric transitions high-pressure solid-state phase transformations permittivity phonon dispersion relations soft modes interatomic force-constants functional perturbation-theory ab-initio effective charges lattice-dynamics linear-response barium-titanate alpha-quartz 1st-principles
ISSN号	0021-8979
中文摘要	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 BaZrO(3) (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 TO(1) mode with the lowest frequency. We argue that this pressure dependence of the dielectric constant mainly originates from fluctuations of the SR forces.
原文出处	://WOS:000263803300065
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/32630]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	C. Zhu,K. Xia,G. R. Qian,et al. Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO(3)[J]. Journal of Applied Physics,2009,105(4).
APA	C. Zhu.,K. Xia.,G. R. Qian.,C. L. Lu.,W. Z. Luo.,...&J. M. Liu.(2009).Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO(3).Journal of Applied Physics,105(4).
MLA	C. Zhu,et al."Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO(3)".Journal of Applied Physics 105.4(2009).