Cr~(2+):ZnSe中Cr~(2+)的能级分裂及静态Jahn-Teller效应

利用群论基础,对Cr2+:ZnSe晶体中Cr2+(3d4)的d轨道在正四面体晶体场(Td点群)中的能级分裂进行了分析,考虑到静态Jahn-Teller效应,已经分裂的d轨道将进一步分裂。首先利用群论,将Td点群中以五个d轨道为基函数的五维可约表示向不可约表示约化,得到d轨道在正四面体场中的能级分裂;由于Jahn-Teller效应,造成正四面体配位场向四方配位场畸变,使原来的Td点群向D2d点群过渡,造成d轨道进一步分裂,分别以分裂后的d轨道为基函数的可约表示向D2d点群的不可约表示约化,就可以得到进一步分裂后的轨道能级。

The Energy Level Splitting of Cr~(2+) and Static State Jahn-Teller Effect in Cr~(2+): ZnSe

In this paper,the energy level splitting of the d orbits of Cr~(2+)(3d4) in tetrahedron crystal field(Td point group) is calculated and analyzed by using the point group theory.In consideration of the static state Jahn-Teller effect,the energy level will farther split.First of all,when the five-dimension reduction representation with the five d orbits wave-functions as the base functions is converted to an un-reduction representation,the energy splitting in tetrahedron crystal field can be obtained.Because of the static state Jahn-Teller effect,the tetrahedron symmetry will distort and transform to tetragonal symmetry,at the same time,Td point group will transform to D2d point group,which makes orbits further split.So the energy splitting in tetragonal crystal field can be obtained when the reduction representation with the split orbits wave-functions as the base functions is converted to the un-reduction representation of D2d point group.