Abstract
We investigated the Li+ ion incorporation in Ba2GdNbO6:Eu3+ perovskite
by atomistic simulations based on energy minimization. We predicted the
most probable sites occupied by Eu3+ and Li+ ions and the related
charge-compensation mechanisms involved into these substitutions. The
results show that the Eu3+ and Li+ ions are incorporated mainly at the
Gd3+ site. In the Li+ ion case, there is a charge compensation by
Nb-Gd(center dot center dot) antisite. The crystal field parameters and
the transition levels for the Eu3+ ion in the BGN:Eu3+ were calculated
with basis on the simulated local symmetry of the Eu3+ site. The results
show that the mechanism of luminescent properties enhancement is the
symmetry distortion induced by the Li+ co-doping. (C) 2014 Elsevier B.V.
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