Path Integral Treatment of Proton Transport Processes in BaZrO3

Qianfan Zhang, Göran Wahnström, Mårten E. Björketun, Shiwu Gao, and Enge Wang
Phys. Rev. Lett. 101, 215902 – Published 20 November 2008

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.

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  • Received 18 June 2008

DOI:https://doi.org/10.1103/PhysRevLett.101.215902

©2008 American Physical Society

Authors & Affiliations

Qianfan Zhang1, Göran Wahnström2,*, Mårten E. Björketun2,3, Shiwu Gao1,4, and Enge Wang1

  • 1State Key Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 2Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden
  • 3Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark
  • 4Department of Physics, Göteborg University, SE-405 30 Göteborg, Sweden

  • *goran.wahnstrom@chalmers.se

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Vol. 101, Iss. 21 — 21 November 2008

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