Computational simulation and crystal field analysis of the Eu3+-doped LiF
作者： B.R. Mesquita , A.M. Otsuka , M.V. dos S Rezende , M.A. Couto dos Santos
DOI: 10.1016/J.JLUMIN.2020.117705
关键词: Luminescence 、 Local symmetry 、 Computational simulation 、 Vacancy defect 、 Doping 、 Molecular physics 、 Lanthanide 、 Lattice (order) 、 Europium 、 Materials science
摘要: Abstract The local symmetry of the Eu3+ was obtained through atomistic simulation and crystal field models applied to lanthanides. Structural properties such as lattice parameters unit cell volume were reproduced using a set empirical interatomic potentials with good accuracy. LiF Anti-Schottky intrinsic defect most favourable energetically. solution energy by bound extrinsic defects showed that prefers Li+ site compensated lithium vacancy. Spectroscopic calculations revealed europium occupies luminescent distorted inversion centre. A slightly D4h is charge factors: g1 = 0.629, g2 = 0.738, g3 = 0.627 g4 = 0.625, which satisfactorily 7F1 manifold splitting 7F1, 7F2 5D1 sublevels.
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