利用平均能带模型研究了LiNbO3晶体化学键性质, 结果表明, 铌氧键的共价性为0.2, 锂氧键的共价性为0.42. 利用由共价性和极化率定义的化学环境因子h计算LiNbO3中Cr3+的Racah参数和LiNbO3中Fe2+的穆斯堡尔同质异能位移均与实验值一致.
By using the average bond-gap model, chemical bond properities of LiNbO3 were studied. Calculated results showed that covalency of Nb-O bond was 0.2, and of Li-O bond 0.42. Racah parameter of Cr3+ ion and Mossbauer isomer shifts of Fe2+ ion in LiNbO3 were calculated by using the chemical surrounding factor, h, definited by covalency and electronic polarizability,and the results agreed with the experimental values.
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