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

[Dr. K. C. Bhamu]

Thank you Prof Tran
I mean by literature as theoretical calculations. I have few papers in
which results are produced using CASTEP and KANSAI-99 codes.








*------------------------------------------------Dr. K. C. Bhamu(Dr. D. S.
Kothari Postdoc Fellow)Thin Films & Membrane Science Lab.Department of
PhysicsUniversity of Rajasthan, Jaipur, IndiaMob. No.  +91-9782911977*

On Fri, Dec 26, 2014 at 2:21 PM, <tran at theochem.tuwien.ac.at> wrote:

> 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
>>
>>
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