Proton Mobility in the In-Doped CaZrO3 Perovskite Oxide
First-principles calculations, based on density functional theory, are exploited to investigate the mechanisms and energetics of proton mobility in CaZrO3. The computations accurately reproduce the observed orthorhombic crystal structure of the material. Proton binding sites in the lattice are deter...
| Main Authors: | , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2007
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| Online Access: | http://hdl.handle.net/20.500.11937/17791 |