Local structure distortion and spin Hamiltonian parameters for Cr3+–VZn tetragonal defect centre in Cr3+ doped KZnF3 crystal

doi:10.1088/1674-1056/20/9/097601

Abstract The quantitative relationship between the spin Hamiltonian parameters (D, g_‖, Δg) and the crystal structure parameters for the Cr³⁺—V_Zn 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⁺—V_Zn tetragonal defect centre in the KZnF_3 crystal are systematically investigated using the complete diagonalization method. It is found that the V_Zn 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.

Keywords: spin-Hamiltonian parameter charge-compensation effect local structural distortion complete diagonalization method

Received: 17 January 2011
Revised: 22 May 2011
Accepted manuscript online:

PACS:	76.30.Fc	(Iron group (3d) ions and impurities (Ti-Cu))
	71.70.Ch	(Crystal and ligand fields)
	75.10.Dg	(Crystal-field theory and spin Hamiltonians)

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Yang Zi-Yuan(杨子元) Local structure distortion and spin Hamiltonian parameters for Cr³⁺–V_Zn tetragonal defect centre in Cr³⁺ doped KZnF₃ crystal 2011 Chin. Phys. B 20 097601

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Local structure distortion and spin Hamiltonian parameters for Cr3+–VZn tetragonal defect centre in Cr3+ doped KZnF3 crystal

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Local structure distortion and spin Hamiltonian parameters for Cr³⁺–V_Zn tetragonal defect centre in Cr³⁺ doped KZnF₃ crystal