Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 10, Pages 5413-5417Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp06838d
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Funding
- German Research Foundation (DFG) [SFB917]
- RWTH Aachen University [thes0058]
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We employed molecular-dynamics simulations with interatomic pair-potentials to examine oxygen-vacancy diffusion in the cubic phase of perovskite BaTiO3 as a function of temperature. By comparing the absolute rate of vacancy diffusion as well as its temperature dependence with experimental data, we are able to narrow down the activation enthalpy of migration to 0.70-0.76 eV.
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