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Ding, Chang-Chun; Wu, Shao-Yi; Zhang, Li-Juan; Li, Guo-Liang; Zhang, Zhi-Hong, E-mail: ccding626@163.com, E-mail: wushaoyi@uestc.edu.cn2015
AbstractAbstract
[en] The defect structures and spin Hamiltonian parameters (SHPs) for three Rh"2"+ centres (denoted C_1 in KTiOAsO_4 and C_2 and C_3 in KTiOPO_4) are theoretically investigated by utilising the perturbation formulae for a 4d"7 ion under orthorhombically (D_2_h) elongated octahedra. The defect structures are characterized by the axial elongation ratios of 4.91%, 4.93% and 4.90% along the Z axis and the planar bond length variation ratios of 0.05%, 0.01% and 0.04% for centres C_1, C_2 and C_3, respectively, owing to the Jahn–Teller effect. The nearly identical moderate axial elongation ratios and the slightly different tiny planar bond length variation ratios may suitably account for the comparable moderate axial g anisotropies ∆g (≈0.6087, 0.6124 and 0.6067) and the slightly dissimilar tiny perpendicular g anisotropies δg (≈0.0649, 0.0097 and 0.0509) of the three centres, respectively. All centres demonstrate similar strong crystal-field interactions and moderate covalence arising from the comparable short impurity-ligand distances.
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S0921-4526(15)30240-4; Available from http://dx.doi.org/10.1016/j.physb.2015.09.026; Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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