[Wien] How to explain the energy order of d-state for Zn and Cd atom?

[H. Duan]

Dear Wien2k users,

I have calculated the elctronic structures of zinc-blende bulk CdTe and ZnTe via WIEN2K code. From our calculations, the absolute energy of the Zn 3d orbital is 1.8 eV higher than that of the Cd 4d orbital. But it seems that the 3d states of the Zn atom should be lower in energy as compared to the 4d states of Cd atom for the reason that Cd atom has 3d core states but Zn atom has none. Maybe the energy order of d-state for the atoms depends on the calculation method? I have carefully checked the paper by Wei and Zunger in Phys. Rev. B37, 8958 (1988), but I have no idea about it yet. So would you please give me some expainations? Thank you very much.

He Duan, PhD
Room 24309, National Laboratory for Infrared Physics
Institute of Technical Physics
Chinese Academy of Sciences
500 Yutian Road
Shanghai, 200083, China
E-mail: duanhe at mail.sitp.ac.cn

                                                                        Nov 18, 2006