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Theoretical study of electron paramagnetic resonance spectra and local structure of trigonal [Cr(H 2 O) 6 ] 3+ complex in GASH:Cr 3+ and AlCl 3 · 6H 2 O:Cr 3+ systems at different temperatures
Author(s) -
Li YanFang,
Kuang XiaoYu,
Wang SuJuan,
Lu Cheng,
Duan MeiLing
Publication year - 2010
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.200945396
Subject(s) - electron paramagnetic resonance , octahedron , trigonal crystal system , octahedral symmetry , distortion (music) , spectral line , crystallography , local symmetry , chemistry , electron , resonance (particle physics) , materials science , crystal structure , nuclear magnetic resonance , physics , atomic physics , ion , amplifier , optoelectronics , organic chemistry , cmos , quantum mechanics , astronomy
The electron paramagnetic resonance (EPR) parameters and local structure of the octahedral [Cr(H 2 O) 6 ] 3+ complex for Cr 3+ doped in GASH and AlCl 3 · 6H 2 O crystals with trigonal symmetry have been studied on the basis of the 120 × 120 complete energy matrices, respectively. By simulating the EPR and optical spectra, the local structure distortion parameters are determined in the temperature range of 4.2–297 K. The calculated results show that the local structure of [Cr(H 2 O) 6 ] 3+ octahedron exhibits an elongated distortion and the value of distortion depends on the temperature. Furthermore, the interrelation between the g ‐factors and orbit‐reduction factor k has been studied, and the influence of the local structure on the EPR parameters has also been discussed.