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Studies of the tetragonal distortion due to Jahn–Teller effect for the Cu 2+ centres in trigonal ZnMF 6 ·6H 2 O (M = Si, Ti, Zr) crystals from the calculations of spin‐Hamiltonian parameters
Author(s) -
Yang WeiQing,
He Lv,
Liu HongGang,
Zheng WenChen
Publication year - 2009
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.200945046
Subject(s) - tetragonal crystal system , crystallography , trigonal crystal system , hyperfine structure , jahn–teller effect , chemistry , ion , crystal (programming language) , distortion (music) , crystal structure , condensed matter physics , materials science , physics , atomic physics , amplifier , optoelectronics , organic chemistry , cmos , computer science , programming language
The spin‐Hamiltonian (SH) parameters ( g ‐factors g ∥ , g ⊥ and hyperfine structure constants A ∥ , A ⊥ ) of the tetragonal Cu(H 2 O) 6 2+ centres (which are caused by the static Jahn–Teller effect) in trigonal ZnMF 6 ·6H 2 O (M = Si, Ti, Zr) crystals are calculated from two theoretical methods, the perturbation theory method (PTM) and the complete diagonalization (of energy matrix) method (CDM). In the calculations, the required crystal‐field parameters are estimated from the superposition model which enables correlation of the crystal‐field parameters and hence the SH parameters with the tetragonal distortion (characterized by Δ R = R ∥ – R ⊥ , where R ∥ and R ⊥ denote the metal–ligand distances parallel with and perpendicular to the tetragonal axis) of Cu(H 2 O) 6 2+ centres. The calculated SH parameters from both methods are in reasonable agreement with the experimental values, suggesting that both PTM and CDM can explain satisfactorily the SH parameters of 3d 9 ions in crystals. The tetragonal distortion of the Cu(H 2 O) 6 2+ centres in ZnMF 6 ·6H 2 O crystals are also obtained from the calculations. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)