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Theoretical Studies of EPR Parameters and Microstructure of the Rhombic Co 2+ –V Ag Centre in AgCl
Author(s) -
Zheng WenChen,
Wu ShaoYi
Publication year - 2000
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/(sici)1521-3951(200008)220:2<941::aid-pssb941>3.0.co;2-j
Subject(s) - electron paramagnetic resonance , hyperfine structure , octahedron , microstructure , perturbation (astronomy) , spectral line , chemistry , crystallography , materials science , crystal structure , nuclear magnetic resonance , physics , atomic physics , quantum mechanics
The perturbation formulae of EPR g ‐factors g i ( i = x , y , z ) and hyperfine constants A i for a 3d 7 (Co 2+ ) ion at a rhombic octahedral site in a crystal are established from a cluster approach. In these formulae, the contributions from the covalency effect, the configuration interaction and the rhombic crystal field are considered and the parameters used in the calculation of EPR parameters, except the core polarization constant ϰ in the calculation of A i , can be estimated from the optical spectra and the structure data of the studied system. From these formulae, the EPR parameters g i and A i for the rhombic Co 2+ –V Ag centre in AgCl are reasonably explained by considering suitable rhombic distortion and so the microstructure of this rhombic centre is obtained.