Abstract
AbstractSystematic derivation of the one‐particle crystal field Hamiltonians is given for all possible site symmetries in crystals. Distinct parametrizations are found to occur only for the eleven Lauesymmetry groups, 1, 2/m, mmm, 4/m, 4/mmm, 3, 3m, 6/m, 6/mmm, m3, and m3m. The functional dependence of the Hamiltonian on the choice of the coordinate axes is also investigated. Its importance in proving, by numerical means, the correctness of the computed f‐electron energy levels in crystals is illustrated on an example.
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