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广受重视的LiNbO_3:Ni~(2+)晶体的光学性质和磁学性质,特别是零场分裂,至今尚无合理的统一的理论解释.本文首次用包d~8离子全部谱项l_2~me~nrS并包含旋轨耦合与三角晶场的d~8-C_(3v)~*完全能量矩阵,结合自旋哈密顿理论,对LiNbO_3:Ni~(2+)的精细光谱、自旋哈密顿参量(D、g)、基态Zeeman分裂以及顺磁共振条件(H,hv)进行了统一的完全的强场方法计算.所用光谱参量为(用cm~(-1)单位)B=790,C=3270,Δ=8300,ζ=530.5,v=-2400,v′=565.69.所得理论结果与实验符合甚佳,其中D=-5.0734(-5.31),g(?)=2.2589(2.26±0.01),g⊥=2.2613,hv=0.30017—0.30194(0.3002lcm~(-1)),括号内为实验值.本文指出,g值,特别是共振条件和D值,十分敏感于激发谱项的贡献,故采用完全能量矩阵是必要的.本文首次给出了LiNbO_3:Ni~(2+)光学和顺磁性质的统一解释。本文的理论方法,包括计算g因子的公式,对任意d~8(或d~2)-G_(3v)离子适用.
Widely valued optical and magnetic properties of LiNbO_3: Ni ~ (2+) crystals, especially zero-field splitting, have not been reasonably unified theoretically.Therefore, for the first time, me ~ nrS and contains the d ~ 8-C_ (3v) ~ * complete energy matrix of the spinodal coupling and the triangular crystal field. Combined with the spin Hamiltonian theory, the fine spectra of LiNbO_3: Ni ~ (D, g), ground state Zeeman splitting, and paramagnetic resonance conditions (H, hv) were calculated using a complete and strong field method.The spectral parameters used were (in cm -1) B = 790, The theoretical results obtained are in good agreement with the experimental data, where D = -5.0734 (-5.31), g (?) = 2.2589 (2.26 ± 0.01), g⊥ = 2.2613, hv = 0.30017-0.30194 (0.3002lcm -1), the experimental values in parentheses indicate that the g value, especially the resonance condition and the D value, are very sensitive to the excitation spectrum Therefore, it is necessary to adopt a complete energy matrix. For the first time, this paper gives a unified explanation of the optical and paramagnetic properties of LiNbO_3: Ni ~ (2+). The theoretical method in this paper, including the formula for calculating the g-factor, is valid for any d ~ 8 (or d ~ 2) -G_ (3v) ion.