Doping disorder and the reduction–doping process in LiSrPO4

文献情報

出版日 2017-09-22

DOI 10.1039/C7CP04566B

インパクトファクター 3.676

著者

Ricardo D. S. Santos, Marcos V. dos S. Rezende

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要旨

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 vacancies or 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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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