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The optical band positions (or crystal field energy levels) of manganese (IV) ions in trigonal barium titanium hexafluoride and barium silicon hexafluoride crystals are computed from the full diagonalization (of energy matrix) method founded on the two-spin-orbit-parameter model which consists of the effects from both the spin-orbit parameters of dn ion and ligand ions. The computed results are in rational agreement with the experimental values. It is found that the large difference of first excited state splitting ΔE (2E) between the manganese (IV)-doped barium titanium hexafluoride and barium silicon hexafluoride crystals is owing mainly to the great difference of trigonal distortion between the fluorine octahedral clusters in the two host crystals. [ABSTRACT FROM AUTHOR]

A unified calculation of optical band positions and electron paramagnetic resonance (EPR) (or spin-Hamiltonian) parameters for the trigonal Cr3+–Li+centre in CsMgCl3crystal is made by using the complete diagonalisation (of energy matrix) method based on the two-spin–orbit-parameter model. In this model, the contributions from the spin–orbit parameter of central dnion and that of ligand ion are included. From the calculation, the 11 observed optical and EPR data (eight optical band positions and three EPR parametersg//,g⊥,D) are reasonably explained with five adjustable parameters and the defect structure of the Cr3+–Li+centre (which is consistent with the expectation based on the electrostatic interaction) in CsMgCl3is acquired. The results are discussed. [ABSTRACT FROM PUBLISHER]