Path Integral Treatment of Proton Transport Processes in BaZrO(3)

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	Path Integral Treatment of Proton Transport Processes in BaZrO(3)
	Zhang, QF ; Wahnstrom, G ; Bjorketun, ME ; Gao, SW ; Wang, EG
刊名	PHYSICAL REVIEW LETTERS
	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
内容类型	期刊论文
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).