用光谱和EPR谱确定Al_2O_3∶Ni^(2+)晶体的局部结构参数

Local Structure Determination of Al_2O_3∶Ni^(2+) Crystals from the Optical Spectra and EPR Spectra

采用半自洽场(sem i-SCF)d-轨道模型和点电荷模型,通过完全对角化方法,在晶体掺杂过渡金属离子后其空间结构对称性不会被破坏的条件下,由吸收光谱、EPR谱确定了A l2O3∶N i2+晶体的局部对称结构参数,建立了结构参数与光谱、EPR谱之间的定量关系,统一解释了A l2O3∶N i2+晶体的吸收光谱、EPR谱.所得理论计算结果与实验值符合得很好.

In this work, according to the complete diagonalization procedure （CDP） and the Semi-SCF d-orbit model and the point charge model proposed by Zhao, assuming the structure symmetry of crystals haven＇t been destroyed, the unknown and changed crystal local structure parameter of Al2O3： Ni^2＋ can be determined from the opti- cal spectra and electron paramagnetic resonance（EPR） spectra, and the relationship between the optical spectra, EPR spectra and the crystal local structure parameters is set up. Calculation indicates that the optical spectra, EPR spectra and magnetic susceptibility, of Al2O3： Ni^2＋ crystals can be interpreted uniformly. The theoretical results are in good agreement with experimental data.