Local condensation around oxygen vacancies in t-LaNbO4 from first principles calculations

Akihide Kuwabara; Reidar Haugsrud; Svein Stølen; Truls Norby

doi:10.1039/b813881h

Local condensation around oxygen vacancies in t-LaNbO4 from first principles calculations

Phys Chem Chem Phys. 2009 Jul 21;11(27):5550-3. doi: 10.1039/b813881h.

Authors

Akihide Kuwabara¹, Reidar Haugsrud, Svein Stølen, Truls Norby

Affiliation

¹ Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya 456-8587, Japan.

PMID: 19842469
DOI: 10.1039/b813881h

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't