The quantitative relationship between the spin Hamiltonian parameters （D, g｜｜ Ag） and the crystal structure parameters for the Cr3＋-Vzη tetragonal defect centre in a Cr3＋ ：KZnF3 crystal is established by using...The quantitative relationship between the spin Hamiltonian parameters （D, g｜｜ Ag） and the crystal structure parameters for the Cr3＋-Vzη 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 KZnF3 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 Ag. We find that the ligand F- ion along I001] and the other five F- ions move towards the central Cr3＋ by distances of A1 = 0.0121 nm and A2 = 0.0026 nm, respectively. Our approach takes into account the spin-rbit interaction as well as the spin-spin, spin other-orbit, and orbit-rbit interactions omitted in the previous studies. It is found that for the Cr3＋ ions in the Cr3＋：KZnF3 crystal, although the spin-rbit 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.展开更多
基金Projects supported by the Natural Science Foundation of Shaanxi Province,China (Grant No.2010JM1015)the Special Scientific Program of the Education Department of Shaanxi Province,China (Grant No.11JK0537)the Baoji University of Arts and Sciences Key Research,China (Grant No.ZK0842)
文摘The quantitative relationship between the spin Hamiltonian parameters （D, g｜｜ Ag） and the crystal structure parameters for the Cr3＋-Vzη 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 KZnF3 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 Ag. We find that the ligand F- ion along I001] and the other five F- ions move towards the central Cr3＋ by distances of A1 = 0.0121 nm and A2 = 0.0026 nm, respectively. Our approach takes into account the spin-rbit interaction as well as the spin-spin, spin other-orbit, and orbit-rbit interactions omitted in the previous studies. It is found that for the Cr3＋ ions in the Cr3＋：KZnF3 crystal, although the spin-rbit 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.
