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Theoretical interpretation of the temperature dependence of zero‐field splitting of Ni 2+ in NiSiF 6 · 6 H 2 O
Author(s) -
Peng LongCai,
Wu PingFeng,
Zhou KangWei
Publication year - 1996
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.2221950225
Subject(s) - electron paramagnetic resonance , trigonal crystal system , zero field splitting , field (mathematics) , ion , eigenvalues and eigenvectors , interpretation (philosophy) , crystal field theory , chemistry , atomic orbital , condensed matter physics , absorption (acoustics) , physics , crystallography , nuclear magnetic resonance , crystal structure , mathematics , electron , quantum mechanics , pure mathematics , computer science , acoustics , programming language , spin polarization
By use of a trigonal crystal‐field model and by means of the eigenvalues and eigenvectors of a d 8 (C 3v * ) ion, a unified calculation is given for the spectral fine structure, the EPR parameters (D, 9|, 9⟂), and the EPR absorption condition (H,v) of Ni 2+ ions in NiSiF 6 · 6H 2 O at different temperatures. The theoretical results agree well with the findings. It is shown that the trigonal field parameter v, which describes the splitting degree of the t 2g orbitals in a trigonal field, has approximately a linear temperature dependence, v (cm −1 ) = 117.3 + 0.4898 T (K). This is shown to be the physical mechanism of the temperature dependence of the zero‐field splitting parameter D . The theoretically predicted EPR absorption conditions (H,v) and a very slight temperature dependence of the g‐values also agree very well with the findings.