晶体材料中3d2态离子自旋哈密顿参量的微观起源

采用了中间场耦合图像，考虑了以前研究中被忽略的SS (spin-spin)磁相互作用以及SOO (spin-other-orbit)磁相互作用，利用完全对角化方法，研究了3d₂态离子在三角对称 (C_3v, D₃, D_3d)晶体中自旋哈密顿(SH)参量的微观起源.发现自旋哈密顿参量 (包括零场分裂参量D和g因子g∥,g⊥)来自四种耦合机理：（1）SO (spin-orbit)耦合机理; (2) SS耦合机理；（3）SOO 关键词： 自旋哈密顿参量 2态离子')" href="#">3d₂态离子 三角对称晶场 SS与SOO作用 SO-SS-SOO联合作用机理

Microscopic origins of the spin-Hamiltonian parameters for 3d2 state ions in a crystal

By adopting the intermediate field scheme, the microscopic origins of the spin Hamiltanian (SH) parameters for 3d 2 ion at trigonal ( C 3v , D 3, D 3d ) symmetry, taking into account the spin spin(SS) and spin other orbit(SOO) coupling interactions omitted in previous publications, have been investigated on the basis of complete diagonalization method(CDM). We find that the SH parameters arise from four microscopic mechanisms, i.e. (1) Spin orbit(SO) coupling mechanism; (2) SS coupling mechanism; (3) SOO coupling mechanism; (4) SO SS SOO combined coupling mechanism. The SO coupling mechanism in the four coupling mechanisms is the most important one, but the contributions to zero field splitting parameter D from other three coupling mechanisms cannot be omitted.