【摘要】 本文提出了一个计算二元半导体中过渡金属（ＴＭ）离子顺磁ｇ因子的共价模型，并用以计算了ＧａＰ∶Ｃｏ２＋晶体的ｇ因子，计算值与实验值吻合很好，从而解决了用经典方法得到的ｇ因子值与实验值相比偏小的问题。本文结果表明，由于ＧａＰ∶Ｃｏ２＋晶体共价性很强，再忽略共价性及配体旋轨耦合的贡献是不合理的。同时，通过对ＧａＰ∶Ｃｏ２＋晶体晶场光谱和顺磁ｇ因子的分析，本文建议，在ＧａＰ∶Ｃｏ２＋晶体中，Ｃｏ２＋离子的ｔ２ｇ电子和ｅｇ电子部分处于反键轨道部分处于成键轨道。更多还原

【Abstract】 his paper presents a covalent model to calculate the g factor of 3d3 ion in ⅢV material.Using this model,the g factor of GaP∶Co2+ crystal has been calculated.The calculated results are in agreement with the experimental data,then,the problem that calculated value of g factor is smaller than experimental results has been solved.In addition,the spectra and the g factor of GaP∶Co2+ crystal also are analyzed,the results show that,for the strongly covalent of GaP∶Co2+ crystal,it is not reasonable to neglect the covalency and the contribution due to the s.o.coupling of the ligand ion.The analysis suggests that some of the d electrons of transition metal(TM)ion in GaP∶Co2+ are located at antibonding orbital and the others at bonding orbital,covalent model更多还原