Ontology highlight
ABSTRACT:
SUBMITTER: Lee J
PROVIDER: S-EPMC6384878 | biostudies-literature | 2019 Feb
REPOSITORIES: biostudies-literature
Lee Joohwi J Ohba Nobuko N Asahi Ryoji R
Scientific reports 20190222 1
We investigate the oxygen conduction mechanism in a garnet-type oxide, Ca<sub>3</sub>Fe<sub>2</sub>Ge<sub>3</sub>O<sub>12</sub>, for the first time in detail by first-principle calculations. The nudged elastic band results confirm that this oxide has a lower migration barrier energy (0.45 eV) for an oxygen interstitial (O<sub>i</sub>) with the kick-out mechanism than that (0.76 eV) for an oxygen vacancy. The migration paths for O<sub>i</sub> are delocalized and connected to the neighboring cells ...[more]