Modeling Spectroscopic Properties of Ni2+ Ions in the Haldane Gap System Y2BaNiO5

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• 作者：C. Rudowicz (1)
  P. Gnutek (1)
  S. Kimura (2)
  M. A??kg?z (3)
  Y. Y. Yeung (4)
  
• 刊名：Applied Magnetic Resonance
• 出版年：2013
• 出版时间：August 2013
• 年：2013
• 卷：44
• 期：8
• 页码：899-915
• 全文大小：463KB
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• 作者单位：C. Rudowicz (1)
  P. Gnutek (1)
  S. Kimura (2)
  M. A??kg?z (3)
  Y. Y. Yeung (4)
  
  1. Modeling in Spectroscopy Group, Institute of Physics, West Pomeranian University of Technology Szczecin, Al. Piastów 17, 70-310, Szczecin, Poland
  2. Institute for Materials Research, Tohoku University, Katahira 2-1-1, Sendai, 980-8577, Japan
  3. Faculty of Art and Sciences, Bahcesehir University, Besiktas, Istanbul, Turkey
  4. Department of Science and Environmental Studies, Hong Kong Institute of Education, Hong Kong SAR, People’s Republic of China
  

文摘

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+(3d 8) 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|??/3 reported for Ni2+ ions in Y2BaNiO5. The preliminary results call for reanalysis of some magnetic studies of the Haldane gap systems.