CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Local structure distortion and spin Hamiltonian parameters for Cr3+–VZn tetragonal defect centre in Cr3+ doped KZnF3 crystal |
Yang Zi-Yuan(杨子元)† |
Department of Physics and Information Technology, Baoji University of Arts and Science, Baoji 721007, China |
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Abstract The quantitative relationship between the spin Hamiltonian parameters (D, g‖, Δg) and the crystal structure parameters for the Cr3+—VZn tetragonal defect centre in a Cr3+:KZnF3 crystal is established by using the superposition model. On the above basis, the local structure distortion and the spin Hamiltonian parameter for the Cr3+—VZn tetragonal defect centre in the KZnF_3 crystal are systematically investigated using the complete diagonalization method. It is found that the VZn vacancy and the differences in mass, radius and charge between the Cr3+ and the Zn2+ ions induce the local lattice distortion of the Cr3+ centre ions in the KZnF3 crystal. The local lattice distortion is shown to give rise to the tetragonal crystal field, which in turn results in the tetragonal zero-field splitting parameter D and the anisotropic g factor Δg. We find that the ligand F- ion along [001] and the other five F- ions move towards the central Cr3+ by distances of Δ1 = 0.0121 nm and Δ2 = 0.0026 nm, respectively. Our approach takes into account the spin—orbit interaction as well as the spin—spin, spin—other-orbit, and orbit—orbit interactions omitted in the previous studies. It is found that for the Cr3+ ions in the Cr3+:KZnF3 crystal, although the spin—orbit mechanism is the most important one, the contribution to the spin Hamiltonian parameters from the other three mechanisms, including spin—spin, spin—other-orbit, and orbit—orbit magnetic interactions, is appreciable and should not be omitted, especially for the zero-field splitting (ZFS) parameter D.
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Received: 17 January 2011
Revised: 22 May 2011
Accepted manuscript online:
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PACS:
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76.30.Fc
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(Iron group (3d) ions and impurities (Ti-Cu))
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71.70.Ch
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(Crystal and ligand fields)
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75.10.Dg
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(Crystal-field theory and spin Hamiltonians)
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Cite this article:
Yang Zi-Yuan(杨子元) Local structure distortion and spin Hamiltonian parameters for Cr3+–VZn tetragonal defect centre in Cr3+ doped KZnF3 crystal 2011 Chin. Phys. B 20 097601
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