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.
Zhang
Qianfan
Q
State Key Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
Wahnström
Göran
G
Björketun
Mårten E
ME
Gao
Shiwu
S
Wang
Enge
E