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

[Dr. K. C. Bhamu]

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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