Local condensation around oxygen vacancies in t-LaNbO4 from first principles calculations.
First principles calculations reveal that formation of a fully ionized oxide vacancy leads to local condensation of coordination polyhedra forming Nb3O11(7-) in t-LaNbO4.
Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya 456-8587, Japan.
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Haugsrud
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