[Wien] Why I find a d state for Te valence electrons?

liyh lyhua at fudan.edu.cn
Mon Apr 17 02:37:41 CEST 2006


 Dear Wien users,

     When I calculate a superlattice of ZnTe/CdTe, the spacegroup is Pmm2.
But The program found a d state of Te atoms(There are a partial state of d in *.output2 file 
and it is a ghost band.) The energy level is located at -0.25Ry. How can I understand it. You know
the Te 4d state is very deep! 

Best Wish to You!

Yonghua 



More information about the Wien mailing list