[Pw_forum] PBESol for 2D material

[Максим Арсентьев]

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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