Path Integral Treatment of Proton Transport Processes in BaZrO3

Qianfan Zhang, Goran Wahnstrom, Mårten Björketun, Shiwu Gao, Enge Wang

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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.
Original languageEnglish
JournalPhysical Review Letters
Volume101
Issue number21
Pages (from-to)215902
ISSN0031-9007
DOIs
Publication statusPublished - 2008

Bibliographical note

Copyright 2008 American Physical Society

Keywords

  • DIFFUSION
  • PEROVSKITE OXIDES
  • 1ST-PRINCIPLES
  • DENSITY
  • SC-DOPED SRTIO3
  • ENERGY
  • CONDUCTION
  • SIMULATION
  • MOLECULAR-DYNAMICS
  • HYDROGEN-BONDS

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