Path integral treatment of proton transport processes in BaZrO3.
نویسندگان
چکیده
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.
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..................................................................................................................................... i Supplements and Contribution statement ............................................................................ iii Acknowledgements ................................................................................................................... v Table of
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ورودعنوان ژورنال:
- Physical review letters
دوره 101 21 شماره
صفحات -
تاریخ انتشار 2008