Atomistic simulation and spectroscopy study of the Eu-doped NaCdPO4 compound
作者： Joéslei L Oliveira , Marcos F Sousa , Ricardo DS Santos , André M Otsuka , Marcos A Couto dos Santos
DOI: 10.1016/J.OPTMAT.2021.110821
关键词:
摘要: Abstract Atomistic simulation based on lattice energy minimization was performed to study the defect process caused by europium in NaCdPO4 structure. The calculations suggest that most favorable intrinsic type is formed cation anti-site defect, which Na+ and Cd2+ ions exchange positions. calculation also reveals doping Eu3+ Cd site energetically favorable. Charge compensation NaCdʼ probable. Crystal field parameters are then calculated used obtain 7F1 sublevels of Eu3+, we use discuss local symmetry Eu3+.
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