title: Path integral treatment of proton transport processes in BaZrO3.
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.
authors.affiliation: State Key Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Qianfan
authors.initials: Q
authors.lastname: Zhang
authors.forename: Göran
authors.initials: G
authors.lastname: Wahnström
authors.forename: Mårten E
authors.initials: ME
authors.lastname: Björketun
authors.forename: Shiwu
authors.initials: S
authors.lastname: Gao
authors.forename: Enge
authors.initials: E
authors.lastname: Wang