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

[Dr. K. C. Bhamu]

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.
>>
>>
>>
>> * <%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
>>>>
>>>>
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>>
>>
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