Eu doping and reduction into barium orthophosphates

We investigated Eu3+ and Eu2+ ion incorporation and the reduction of Eu3+ ions in a LiBaPO4 lattice using atomistic simulations based on lattice energy minimization. We predicted the most probable sites occupied by Eu3+ and Eu2+ ions, and the related charge-compensation mechanisms involved in these...

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Bibliographic Details
Published in:Optical materials 2016-08, Vol.58, p.136-141
Main Authors: Santos, Ricardo D.S., dos S. Rezende, Marcos V.
Format: Article
Language:English
Subjects:
Defects
Europium
Luminescence
Optical materials
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Summary:We investigated Eu3+ and Eu2+ ion incorporation and the reduction of Eu3+ ions in a LiBaPO4 lattice using atomistic simulations based on lattice energy minimization. We predicted the most probable sites occupied by Eu3+ and Eu2+ ions, and the related charge-compensation mechanisms involved in these substitutions to the most provable reduction agent for Eu reduction. It was found that Eu3+and Eu2+ ions are the most energetically favorable for incorporation at Ba site. In the case of the Eu3+ ion, charge compensation by the LiBa′ antisite is the most provable. Eu3+ reduction involving a H2 reduction atmosphere is the most favorable. Our results reveal that Eu3+ and Eu2+ position plays an important role in the luminescence characteristic and in the persistent luminescence mechanisms related to LiBaPO4. •The doping of barium orthophosphates with Eu3+ and Eu2+ ions was studied.•The Eu reduction in two atmospheres has been modeled.•The most probable charge compensation mechanisms and the host site preference for doping were identified.•The lowest energy reduction process is predicted and compared with experimental results.
ISSN:0925-3467
1873-1252
DOI:10.1016/j.optmat.2016.03.048