Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+.
Calculated energy levels from recent ab initio studies of the electronic structure of SrCl2:Yb(2+) and CsCaBr3:Yb(2+) are fitted with a semi-empirical 'crystal-field' Hamiltonian, which acts within the model space 4f(14) + 4f(13)5d + 4f(13)6s. Parameters are obtained for the minima of the potential energy curves for each energy level and also for a range of anion-cation separations. The parameters are compared with published parameters fitted to experimental data and to atomic calculations. The states with significant 4f(13)6s character give a good approximation to the impurity-trapped exciton states that appear in the ab initio calculations.
Department of Physics and Astronomy, University of Canterbury, PB 4800, Christchurch 8140, New Zealand.
Alexander J
AJ
Salkeld
Michael F
MF
Reid
Jon-Paul R
JP
Wells
Goar
G
Sánchez-Sanz
Luis
L
Seijo
Zoila
Z
Barandiarán
D003198:Computer Simulation; D004735:Energy Transfer; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular
D008670:Metals