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Published in

American Physical Society, Physical Review Letters, 21(101), 2008

DOI: 10.1103/physrevlett.101.215902

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Path Integral Treatment of Proton Transport Processes inBaZrO3

Journal article published in 2008 by Qianfan Zhang ORCID, Göran Wahnström, Mårten E. Björketun, Shiwu Gao, Enge Wang
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Nuclear quantum effects on proton transfer and reorientation in BaZrO3 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.