[Pw_forum] [100] surface relaxation of Al

[Nicola Marzari]

On 07/05/2013 15:59, Denis Davydov wrote:
> Dear Prof. Marzari,
>
> Thanks for your reply.  I will use the sampling you suggested.
>
> With regards to "right/wrong", after some literature review i would say the results are rather correct.
> The interlayer distance change during surface relaxation
> could indeed be non-monotonous, as was shown, for example, here
>
> Huang, G. (2008). Electronic structures, surface phonons, and electron-phonon interactions of Al(100) and Al(111) thin films from density functional perturbation theory. Physical Review B, 78(21), 214514. doi:10.1103/PhysRevB.78.214514
>
> In any case, i will play more with this simple toy-problem.
>
> Sincerely,
> Denis
-- 

Great - indeed see also...
http://prl.aps.org/abstract/PRL/v82/i16/p3296_1

			nicola


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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL