Re: [Pw_forum] PBESol for 2D material

[Andrey Chibisov]

Hello Dear Maxim,

Is the structure correct?

 

 

28.03.2017, 02:36, "Максим Арсентьев" <ars21031...@gmail.com>:

Dear colleagues,

 

We have a problem with interpreting my results. We have calculated the delithiated form of a layered solid Li2MnSiO4 (in essence 2D inorganic framework MnSiO4) with PBE, PW91 and PBESol functional. We found that for PBESol there is a strong repulsion between layers so that they move apart each other. Could anyone explain the true form of functional we should use and what is the reason of such behavior. Does it physical or a fake phenomena. Any references will be also appreciated.

 

Thank in advance,

M. Arsentev

PhD ISC RAS,

St-Petersburg, Russia.

--

Best wishes,

Maxim Arsent'ev, Ph.D. (Chemistry)

Laboratory of research of nanostructures

Institute of Silicate Chemistry of RAS

,

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-- 
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov

http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en

 

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