Journal article
Path Integral Treatment of Proton Transport Processes in BaZrO3
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.
Language: | English |
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Year: | 2008 |
Pages: | 215902 |
ISSN: | 00319007 and 10797114 |
Types: | Journal article |
DOI: | 10.1103/PhysRevLett.101.215902 |