Zero‐field splitting of  6 S(d 5 ) ions in tetragonal and rhombic symmetry. II. Application of complete d‐electron calculations to the zero‐field splitting in Mn:MnF 2  and Mn:ZnF 2 | Zendy

König E. | Zendy; Schnakig R. | Zendy

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Zero‐field splitting of 6 S(d 5 ) ions in tetragonal and rhombic symmetry. II. Application of complete d‐electron calculations to the zero‐field splitting in Mn:MnF 2 and Mn:ZnF 2

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.2220780213

Subject(s) - zero field splitting , tetragonal crystal system , zero (linguistics) , ion , field (mathematics) , symmetry (geometry) , orthorhombic crystal system , electron , energy level splitting , physics , spectral line , crystal field theory , atomic physics , chemistry , crystallography , crystal structure , quantum mechanics , geometry , mathematics , linguistics , philosophy , pure mathematics , spin polarization

The results of a complete d‐electron calculation for configuration 3d 5 of orthorhombic symmetry are applied to a study of zero‐field splitting in Mn 2+ :MnF 2 and Mn 2+ :ZnF 2 . The parameters are determined from the optical spectra of the crystals by a least squares fit and adjusted by conditions governing the zero‐field splitting. The results for Mn 2+ :ZnF 2 , D = −180.0 × 10 −4 cm −1 , E = −42.2 × 10 −4 cm −1 are in excellent agreement with the experimental values D = (−186 ± 7.5) × 10 −4 cm −1 , E = (−41 ± 12.5) × 10 −4 cm −1 . The data for Mn 2+ :MnF 2 are used to estimate the unknown covalency contribution. All contributions fit into a regular and consistent pattern.

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