La1-xNdxCrO3(0.0≤x≤1.0)的化学键参数计算

摘要

使用复杂晶体化学键理论计算了La1-xNdxCrO3(x＝0.0,0.2,0.4,0.6,0.8,1.0)的化学键参数，如键性、键极化率等。结果表明，La-O,Nd-O和Cr-O键的共价性基本上不随Nd掺杂的变化而变化，这个结论与实验结果一致。键极化率和磁距则随着掺杂量的增加而增加。共价性的大小次序为La-O＜Nd-O＜Cr-O。%The bond covalency,bond susceptibility and macroscopic linear susceptibility in La1-xNdxCrO3(x=0.0,0.2,0.4,0.6,0.8,1.0)has been studied with a semiempirical method. The results indicate that the bond covalencies of La-O,Nd-O and Cr-O bonds are relatively constant with the increasing doping levels in reasonable agreement with experiment. With the increasing doping level,the macroscopic linear susceptibilities increase, as well as the calculated effective magnetic moments. The ordering of the magnitude for bond covalency is La-O＜Nd-O＜Cr-O.