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Hello All,
I am attempting to get band structure of Wurztite CdTe. I used the following special K-Points
AL
LM
M gamma
gamma A
AH
HK
K gamma

The band structure I get does shows overlapping conduction and valence bands! I have used ismear =-1

Some one please help
Thanks

Please give an account of how you have calculated the bandstructure. Did you perform a self-consistent run first, where you sampled the entire Brillouin zone? First after this is done you can go on and perform a non-selfconsistent run with k-points along the symmetry directions.

If you have done this correctly there are many questions to consider: Which approach did you use? LDA, GGA, LDA+U ? Have you checked previous references to see what you are supposed to obtain with the specific approach you are using? Do you need e.g. to account for spin-orbit coupling in order to obtain a band gap, etc.? Also, have you check that your geometry is correct so that you haven't by accident compressed the system or supplied the positions incorrectly?

Plese always try to elaborate on your problem.

Cheers,
/Dan



<span class='smallblacktext'>[ Edited Thu Jun 24 2010, 03:47PM ]</span>