Analytical expressions for the Coulomb interaction between an s-orbital electron and the surroundings, infinite ionic crystal lattice are derived. The s-orbital wave functions are presented in the form of a Gaussian expansion. As a test, Madelung constants and interaction energy for NaCl, KMgF3, CaF2 are calculated using a single Gaussian exponent. The calculated values are coincided with known literature data with a high degree of accuracy.
The tetragonal crystalline electric field parameters for Yb3+ and Ce3+ ions are expressed via ground multiplet exited doublets energies and parameters defining doublets' wave functions. The crystalline electric field parameters for Yb3+ ion in YbRh2Si2, YbIr2Si2 and KMgF3 crystals extracted from excited state doublets energies and g-factors of ground state doublet are compared with parameters determined in other works.
The low temperature 4f13-4f125d absorption and emission band shapes of the impurity Tm2+ ions have been simulated within adiabatic approximation on the basis of a microscopic model operating with the real phonon spectrum of the host CaF2 lattice. Crystal field parameters and electron-phonon coupling constants were treated in the framework of the exchange charge model. Results of simulations of the spectral envelopes agree satisfactorily with the experimental data available from literature.