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.
Kuwabara
Akihide
A
Nanostructures Research Laboratory, Japan Fine Ceramics Center, 2-4-1 Mutsuno, Atsuta-ku, Nagoya 456-8587, Japan.
Haugsrud
Reidar
R
Stølen
Svein
S
Norby
Truls
T