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Theoretical Studies of EPR Parameters for Cr 3+ Ion at an Orthorhombic Defect Site in AgBr Crystal
Author(s) -
Zheng WenChen,
Wu ShaoYi
Publication year - 1998
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(199806)207:2<429::aid-pssb429>3.0.co;2-c
Subject(s) - electron paramagnetic resonance , orthorhombic crystal system , ion , coupling parameter , spin–orbit interaction , chemistry , lattice (music) , coupling (piping) , perturbation (astronomy) , molecular physics , condensed matter physics , materials science , crystal structure , crystallography , nuclear magnetic resonance , physics , optics , quantum mechanics , organic chemistry , acoustics , metallurgy
In this paper, the high‐order perturbation formulas of EPR zero‐field splittings D , E and g ‐factors g i ( i = x , z ) for d 3 ions in orthorhombic symmetry are established by using a two‐spin–orbit coupling parameter model, in which both contributions from the spin–orbit coupling of the central d 3 ion and that of the ligands are included. Based on these formulas, the EPR parameters for the Cr 3+ ion at an orthorhombic defect site in the AgBr crystal are calculated by considering the suitable defect‐induced lattice distortion. The calculated parameters D and E show good agreement with the observed values. The reasons for the disparity of the g i ‐shift Δ g i = ( g i — g s ) between the calculation and the experiment and the importance of the contributions to the EPR parameters from the spin–orbit coupling of ligands are discussed.