Determination of model parameters ((Formula Presented.)(R0),t2 and R0) for superposition model (SPM) analysis of Ni2+ centres in fluorine crystals

Abstract

This study is aimed to determine the superposition model (SPM) parameters, the intrinsic parameter b<inf>2</inf>R<inf>0</inf>, power law exponent t<inf>2</inf> and the reference distance R<inf>0</inf>, for Ni2+ (3d8) ions in fluorine ligand systems. Various electron paramagnetic resonance (EPR) and crystallographic data of Ni2+ ions in several crystals have been considered. The success of the determined model parameter sets is shown for the investigations of zero-field splitting parameters of various Ni2+ centres with different trigonal, tetragonal and even orthorhombic symmetries. We believe that the SPM parameters proposed here may serve as resource to theoretical investigations of Ni2+ centres in related crystals. © 2016 Elsevier B.V., All rights reserved.