| 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 Author | Liu, J.-M.(liujm@nju.edu.cn) |
| 2009-02-15 | |
| Source Publication | JOURNAL OF APPLIED PHYSICS
 |
| ISSN | 0021-8979 |
| Volume | 105Issue:4Pages:8 |
| Abstract | 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. |
| Keyword | ab initio calculations antiferroelectricity barium compounds ferroelectric transitions high-pressure solid-state phase transformations permittivity phonon dispersion relations soft modes |
| Funding Organization | National Natural Science Foundation of China ; National Key Projects for Basic Researches of China |
| DOI | 10.1063/1.3080245 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Physics |
| WOS Subject | Physics, Applied |
| WOS ID | WOS:000263803300065 |
| Publisher | AMER INST PHYSICS |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/96923 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Liu, J.-M. |
| Affiliation | 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 |
| 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. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment