Issue 27, 2009
From the journal:

Physical Chemistry Chemical Physics

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

Akihide Kuwabara,*a   Reidar Haugsrud,b   Svein Stølenb  and  Truls Norbyb  

* Corresponding authors

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

b Department of Chemistry, University of Oslo, Centre for Materials Science and Nanotechnology, FERMiO, Gaustadalleen 21, NO-0349 Oslo, Norway

Abstract

First principles calculations reveal that formation of a fully ionized oxide vacancy leads to local condensation of coordination polyhedra forming Nb3O117− in t-LaNbO4.

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

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Article information

DOI
https://doi.org/10.1039/B813881H
Article type
Communication
Submitted
12 Aug 2008
Accepted
22 Apr 2009
First published
08 May 2009

Phys. Chem. Chem. Phys., 2009,11, 5550-5553

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

A. Kuwabara, R. Haugsrud, S. Stølen and T. Norby, Phys. Chem. Chem. Phys., 2009, 11, 5550 DOI: 10.1039/B813881H

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