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中国物理学会期刊

四角对称晶场中4B1(3d3)态离子的磁相互作用及其自旋哈密顿参量研究

CSTR: 32037.14.aps.54.2883

Investigations of magnetic interactions and spin-Hamiltonian parameters for 4B1(3d3) state ion in a tetragonal crystal field

CSTR: 32037.14.aps.54.2883
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  • 基于完全对角化方法,研究了4B1(3d3)态 离子在四角对称晶场中的磁相互作用,分析了自旋哈密顿参量(b02, g∥, g⊥ , Δg)的微观起源.结果表明 :在被考虑的大部分晶场区域,人们通常考虑的SO(spin-orbit)磁相互作用的贡献最为重要 ;然而,对于零场分裂参量b02而言,来自其他机理(包 括SS(spin-orbit),SOO(sp in-other-orbit),SO-SS-SOO)的贡献在大部分晶场区域超过了20%;在部分晶场区域,其 他机理的贡献甚至超过SO机理的贡献.详细地分析了Macfarlane 零场分裂参量b02 近似三阶微扰理论的收敛性,结果表明:该理论在大部分晶场区域收敛性较差.讨论了3d3态离子第一激发态2Eg分裂的微观起源.并利用 群论方法解 释了在C4v和C3v对称晶场中2Eg态分裂的不同机理.

     

    The magnetic interactions as well as the microscopic origins of the spin_Hamilto nian (SH) parameters including b02, g∥, g⊥,Δg for 4B 1(3d3) state ion in a tetragonal crystal field have been investigated usin g the complete diagonalization method (CDM). It is found that the contribution t o the spin_Hamiltonian parameters arising from the spin_orbit (SO) magnetic inte raction is the most important for most part of the crystal field (CF) ranges. H owever, the contributions to the zero_field split (ZFS) parameter b02 fr om the other three mechanisms including the SS mechanism and SOO mechanism as we ll as SO_SS_SOO combined coupling mechanism exceed 20% for most part of the CF ranges, especially for some CF ranges, in which the contributions to the ZFS pa rameter b02 from the other three mechanisms exceed tha t from the SO mech anism. It is shown in present studies that the approximate expression of ZFS par ameter b02 developed by Macfarlane is not convergent f or most part of t he CF ranges. The microscopic origins of the splitting in the lowest existing st ate 2Eg are studied. Different mechanisms of the splitting 2 Eg state for C4v and C3v crystal fiel ds are explained using group theory.

     

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