Simulation of proton diffusion in In-doped CaZrO3
First principles calculations, based on density functional theory, are exploited to investigate the mechanisms and energetics of proton mobility in In-doped CaZrO3. Binding sites for protons in the crystal are provided for a range of local In concentrations. A set of proton transfer hops is identifi...
| Main Authors: | , |
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| Format: | Journal Article |
| Published: |
Elsevier
2008
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/34994 |
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