Proton Mobility in the In-Doped CaZrO3 Perovskite Oxide

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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...

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Bibliographic Details
Main Authors:	Bilic, Ante, Gale, Julian
Format:	Journal Article
Published:	American Chemical Society 2007
Online Access:	http://hdl.handle.net/20.500.11937/17791

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