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

[tran at theochem.tuwien.ac.at]

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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