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Overlap and covalent contributions to the crystal field splittings in CaF 2 :Tm 2+
Author(s) -
Anisimov F.,
Dagys R.
Publication year - 1971
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.2220440242
Subject(s) - covalent bond , ligand field theory , ligand (biochemistry) , field (mathematics) , crystal (programming language) , chemistry , computational chemistry , crystallography , molecular physics , materials science , physics , chemical physics , mathematics , computer science , ion , organic chemistry , pure mathematics , programming language , biochemistry , receptor
The crystal field splittings in CaF 2 :Tm 2+ were calculated within the framework of the complex (TmF 8 ) 6− . By separating the overlap from covalent contributions, the overlap effects were found to dominate. It is shown that ligand‐ligand overlap effects are important. On the contrary, the role of 5s 2 5p 6 ligand overlap is fairly small. Satisfactory agreement between the values of the splittings calculated and the observed ones is obtained.