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

[Dr. K. C. Bhamu]

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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