Modeling spectroscopic properties of Ni²⁺ ions in the Haldane gap system Y₂BaNiO₅

C. RUDOWICZ, P. GNUTEK, S. KIMURA, M. AÇIKGÖZ, Yau Yuen YEUNG

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13 Citations (Scopus)

Abstract

Modeling of spin Hamiltonian parameters enables correlation of crystallographic, spectroscopic, and magnetic data for transition ions in crystals. In this paper, based on the crystallographic data and utilizing the point-charge model and superposition model, the crystal field parameters (CFPs) are estimated for Ni²⁺(3d⁸) ions in the Haldane gap system Y₂BaNiO₅. The CFPs serve as input for the perturbation theory expressions and the crystal field analysis package for microscopic spin Hamiltonian modeling of the zero-field splitting parameters (ZFSPs) D and E. Results of an extensive literature search of the pertinent crystallographic data, experimental ZFSPs, and model parameters are briefly outlined. The modeling aims at verification of the experimental ‘single ion anisotropy’ parameters and explanation of the controversy concerning the maximal rhombic distortion |E/D| ≈1/3 reported for Ni²⁺ ions in Y₂BaNiO₅. The preliminary results call for reanalysis of some magnetic studies of the Haldane gap systems. Copyright © 2013 Springer-Verlag.
Original languageEnglish
Pages (from-to)899-915
JournalApplied Magnetic Resonance
Volume44
Issue number8
Early online dateMar 2013
DOIs
Publication statusPublished - Aug 2013

Citation

Rudowicz, C., Gnutek, P., Kimura, S., Açıkgöz, M., & Yeung, Y. Y. (2013). Modeling spectroscopic properties of Ni²⁺ ions in the Haldane gap system Y₂BaNiO₅. Applied Magnetic Resonance, 44(8), 899-915.

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