Zero‐field splitting of 6S(d5) ions in tetragonal and rhombic symmetry: I. Complete d‐electron calculation of the crystal‐field dependence of D and E

Zero-field splitting parameters D and E are determined on the basis of a complete crystal field and spin-orbit interaction calculation for the 3d5 configuration. In tetragonal symmetry, D is presented in graphical form as function of the parameters Dq, Dt, B, and ζ, the dependence on Ds being negligible. In rhombic symmetry, E is chracterized essentially by Dv, the dependence on Du being insignificant. For cubic symmetry, the zero-field splitting 3a is determined directly by Dq. Die Parameter D und E der Nullfeldaufspaltung werden mittels einer vollstandigen Berechnung auf der Grundlage der Kristallfeld-und Spin-Bahn-Wechselwirkung fur die Kon-figuration 3d5 bestimmt. Fur tetragonale Symmetrie wird D in graphischer Form als Funktion der Parameter Dq, Dt, B und ζ angegeben, die Abhangigkeit von Ds ist vernachlassigbar. In rhombischer Symmetrie ist E im wesentlichen dnrch Dv charakterisiert, wahrend die Abhangigkeit von Du unbedeutend ist. Fur kubische Symmetrie wird die Nullfeldaufspaltung 3a unmittelbar durch Dq bestimmt.

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