Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO(3)
文献类型：期刊论文
| 作者 | 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
 |
| 出版日期 | 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 | |
| 公开日期 | 2012-04-13 |
| 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). |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。