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

[wasim raja Mondal]

Prof Tran wanted to know which technique they used like GW or hybrid
functional or GGA?

On Fri, Dec 26, 2014 at 2:45 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

> 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
> <%2B91-9782911977>*
>
> 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
>>>
>>>
>>>  _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
>> wien at zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141226/23b003b3/attachment.html>