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Issue 40, 2017
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Doping disorder and the reduction–doping process in LiSrPO4

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Abstract

A systematic theoretical study was performed on trivalent and divalent rare-earth (RE) dopant ions in the LiSrPO4 structure, using atomistic simulations based on lattice energy minimization. It was found that RE3+ and RE2+ ions are most energetically favorable for incorporation at the Sr site. For RE3+ ion incorporation, charge compensation by Image ID:c7cp04566b-t1.gif vacancies or Image ID:c7cp04566b-t2.gif anti-site defects are both probable. In order to investigate the reduction–doping process (Europium reduction), two schemes (open atmosphere and H2 reducing atmosphere) were considered. A H2 reduction atmosphere was found to be the most effective agent for Eu reduction. Results reveal that the most probable charge compensation mechanism and the host site preference for rare-earth doping ions play important roles in the investigation of the mechanism of the luminescence properties of LiSrPO4.

Graphical abstract: Doping disorder and the reduction–doping process in LiSrPO4

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Publication details

The article was received on 06 Jul 2017, accepted on 20 Sep 2017 and first published on 22 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP04566B
Citation: Phys. Chem. Chem. Phys., 2017,19, 27731-27738
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    Doping disorder and the reduction–doping process in LiSrPO4

    R. D. S. Santos and M. V. D. S. Rezende, Phys. Chem. Chem. Phys., 2017, 19, 27731
    DOI: 10.1039/C7CP04566B

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