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

[Laurence Marks]

One comment: why are they "good"? Just because they are similar to what
someone else has published does not mean much.

If the energy with spin polarization is lower (everything else the same)
that is meaningful.

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Dec 26, 2014 12:35 PM, "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com> wrote:

>  Thank you very much Prof Tran, I got good results with LSDA.
>
>
>
>
> On Fri, Dec 26, 2014 at 3:58 PM, <tran at theochem.tuwien.ac.at> wrote:
>
>> You have to check in literature what is said about magnetism.
>>
>>
>> On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:
>>
>>  One more query: I have not tried to compute spin polarised calculations
>>> as Cu is in this material. Is this may cause problem?
>>>
>>>
>>>
>>> On Fri, Dec 26, 2014 at 3:25 PM, <tran at theochem.tuwien.ac.at> wrote:
>>>       Have you also tried LDA yourself? Maybe only LDA gives CBM at
>>> GAMMA.
>>>       You also need to make sure that the geometrical structure that you
>>> use is
>>>       the same as in this paper.
>>>
>>>
>>>       On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:
>>>
>>>             They have used plane wave pseudopotintial method basd on LDA
>>> calculation. Here is the link of the paper
>>>             http://www.sciencedirect.com/science/article/pii/
>>> S0375960114004800
>>>
>>>             regards
>>>
>>>
>>>             Bhamu
>>>
>>>             On Fri, Dec 26, 2014 at 2:58 PM, wasim raja Mondal <
>>> wasimr.mondal at gmail.com> wrote:
>>>                   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.
>>>
>>>
>>>
>>>
>>>             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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