Electric field properties at cationic sites in normal, incommensurate and commensurate K2ZnCl4 crystals

The local electric properties at K and Zn sites in the normal, incommensurate and commensurate phases of K2ZnCl4, as derived from a numerical computation of the lattice contributions to the electric potential V(r), electric field intensityE(r) and electric field gradient tensorVαβ(r) are reported. T...

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Bibliographic Details
Published inApplied magnetic resonance Vol. 16; no. 3; pp. 373 - 382
Main Authors Grecu, M. N., Constantinescu, S.
Format Journal Article
LanguageEnglish
Published Heidelberg Springer Nature B.V 01.03.1999
Subjects
Cations
Copper
Crystals
Electric fields
Electric properties
Manganese ions
NMR
Nuclear magnetic resonance
Numerical analysis
Tensors
Zinc
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Summary:The local electric properties at K and Zn sites in the normal, incommensurate and commensurate phases of K2ZnCl4, as derived from a numerical computation of the lattice contributions to the electric potential V(r), electric field intensityE(r) and electric field gradient tensorVαβ(r) are reported. The numerical data obtained at each cationic position were correlated with the experimental39K NMR, Cu2+ and Mn2+ EPR and57Fe Mössbauer results in pure and doped K2ZnCl4. A proportionality between crystal field and zero-field splitting was taken into account for Mn2+, whereas for K+, Cu2+ and Fe3+ ions the electric field gradient is directly related to the crystal field parameter. By this comparison, on computations done in the ionic fractional charge and relaxed lattice approximations, the insertion of probe-species of iron, copper and manganese ions on off-center Zn sites is proposed. The39K electric field gradient tensor calculations in the incommensurate phase fit well with the NMR data reported recently.
ISSN:0937-9347
1613-7507
DOI:10.1007/BF03161925