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

IMR OpenIR

	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
	2009
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	105 期号:4
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.
部门归属	[zhu, c.; xia, k.; qian, g. r.; lu, c. l.; luo, w. z.; wang, k. f.; liu, j.-m.] nanjing univ, nanjing natl lab microstruct, nanjing 210093, peoples r china. [liu, j.-m.] s china normal univ, sch phys, guangzhou 510006, guangdong, peoples r china. [liu, j.-m.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;liu, jm (reprint author), nanjing univ, nanjing natl lab microstruct, nanjing 210093, peoples r china;liujm@nju.edu.cn
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
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32630
专题	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).