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Zero‐field splitting of 6 S(d 5 ) ions in tetragonal and rhombic symmetry: I. Complete d‐electron calculation of the crystal‐field dependence of D and E
Author(s) -
König E.,
Schnakig R.
Publication year - 1976
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220770229
Subject(s) - tetragonal crystal system , zero field splitting , symmetry (geometry) , physics , field (mathematics) , ion , crystal (programming language) , zero (linguistics) , electron , atomic physics , quantum mechanics , geometry , mathematics , linguistics , philosophy , phase (matter) , computer science , pure mathematics , programming language , spin polarization
Zero‐field splitting parameters D and E are determined on the basis of a complete crystal field and spin‐orbit interaction calculation for the 3d 5 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 .