Computational simulation and crystal field analysis of the Eu3+-doped LiF

The local symmetry of the Eu3+ was obtained through atomistic simulation and crystal field models applied to lanthanides. Structural properties such as lattice parameters and unit cell volume were reproduced using a set of empirical interatomic potentials with good accuracy. The LiF Anti-Schottky intrinsic defect was most favourable energetically. The solution energy obtained by bound extrinsic defects showed that the Eu3+ prefers the Li+ site compensated by lithium vacancy. Spectroscopic calculations revealed that the europium occupies a luminescent site with distorted inversion centre. A slightly distorted D4h symmetry is most favourable with the charge factors: g1 = 0.629, g2 = 0.738, g3 = 0.627 and g4 = 0.625, which reproduced satisfactorily the 7F1 manifold splitting and the 7F1, 7F2 and 5D1 energy sublevels. [Display omitted] •The LiF:Eu3+ was studied by atomistic simulation and crystal field models.•The Eu3+ prefers the Li+ site compensated by lithium vacancy.•The Eu3+ occupies a slightly distorted D4h symmetry.•The calculations showed good agreement with experimental data.