[Wien] CBM problem in 2H-ABO2 type semiconductors

[tran at theochem.tuwien.ac.at]

Hi,

What do you mean by "literature"? Experimental result?
Maybe only the more sophisticated (and much more expensive) methods like
hybrid functionals or GW can reproduce the correct position of the CBM.

F. Tran

On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:

> Dear Wien2k users
> I have tried to compute mbj band structure of 2H-ABO2 type semiconductors using latest version of Wien2k. I got that the VBM is same as reported in literature but CBM is at M zone
> boundary while in literature it is at Gamma. How I can overcome this uncertain situation? I also tried with other calculations like GGA, GGA-PBE, PBE-Sol but result is same.
> Any suggestions will be highly appreciated.
> 
> regards
> 
> Bhamu
> 
>