Microscopic origins of the spin-Hamiltonian parameters for 3d2 state ions in a crystal
晶体材料中3d2态离子自旋哈密顿参量的微观起源

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.