Path Integral Treatment of Proton Transport Processes in BaZrO(3)
文献类型：期刊论文
| 作者 | Zhang, QF ; Wahnstrom, G ; Bjorketun, ME ; Gao, SW ; Wang, EG |
| 刊名 | PHYSICAL REVIEW LETTERS
 |
| 出版日期 | 2008 |
| 卷号 | 101期号:21 |
| 关键词 | SC-DOPED SRTIO3 MOLECULAR-DYNAMICS PEROVSKITE OXIDES HYDROGEN-BONDS 1ST-PRINCIPLES CONDUCTION DENSITY ENERGY SIMULATION DIFFUSION |
| ISSN号 | 0031-9007 |
| 通讯作者 | Zhang, QF (reprint author), Chinese Acad Sci, Inst Phys, State Key Lab Surface Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | Nuclear quantum effects on proton transfer and reorientation in BaZrO(3) is investigated theoretically using the ab initio path-integral molecular-dynamics simulation technique. The result demonstrates that adding quantum fluctuations has a large effect on, in particular, the transfer barrier. The corresponding rates and diffusion coefficient are evaluated using the path-centroid transition state theory. In contrast with what is found assuming classical mechanics for the nuclear motion, the reorientation step becomes rate limiting below 600 K. |
| 收录类别 | SCI |
| 资助信息 | STINT; NFSM; SNAC; SSF; CAS; NSFC |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/50602]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhang, QF,Wahnstrom, G,Bjorketun, ME,et al. Path Integral Treatment of Proton Transport Processes in BaZrO(3)[J]. PHYSICAL REVIEW LETTERS,2008,101(21). |
| APA | Zhang, QF,Wahnstrom, G,Bjorketun, ME,Gao, SW,&Wang, EG.(2008).Path Integral Treatment of Proton Transport Processes in BaZrO(3).PHYSICAL REVIEW LETTERS,101(21). |
| MLA | Zhang, QF,et al."Path Integral Treatment of Proton Transport Processes in BaZrO(3)".PHYSICAL REVIEW LETTERS 101.21(2008). |
入库方式： OAI收割
来源：物理研究所
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