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。
his paper presents a covalent model to calculate the g factor of 3d3 ion in ⅢV material.Using this model,the g factor of GaP∶Co2+ 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∶Co2+ crystal also are analyzed,the results show that,for the strongly covalent of GaP∶Co2+ 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∶Co2+ are located at antibonding orbital and the others at bonding orbital,covalent model
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
1998年第3期262-266,共5页
Journal of Synthetic Crystals