Path integral treatment of proton transport processes in BaZrO3.


Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Zhang, Q; Wahnström, G; Björketun, ME; Gao, S; Wang, E

Published Date

  • November 21, 2008

Published In

Volume / Issue

  • 101 / 21

Start / End Page

  • 215902 -

PubMed ID

  • 19113425

Pubmed Central ID

  • 19113425

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/PhysRevLett.101.215902


  • eng

Conference Location

  • United States