[Pw_forum] Piezoelectric Response

[swapnil chandratre]

so if i have a 2-D system, say BN sheet, i have to model layers with more
vaccum space in between them to extract the response ?


On Tue, Oct 11, 2011 at 3:57 PM, Stefano Baroni <baroni at sissa.it> wrote:

> Dear Swapnil,
>
> piezoelectricity is a bulk property. No supercells are needed.
> See e.g.:
> R.M. Martin, PRB 5, 1607 (1972),
> http://link.aps.org/doi/10.1103/PhysRevB.5.1607
> S. de Gironcoli et al., Phys. Rev. Lett. 62, 2853–2856 (1989),
> http://link.aps.org/doi/10.1103/PhysRevLett.62.2853
>
> Regards, SB
>
> ,
> On Oct 11, 2011, at 6:47 PM, swapnil chandratre wrote:
>
> Hi,
>
> I want to understand the concept of piezoelectricity in Espresso, I have
> some doubts,
>
> Is it necessary that in order to observe the phenomenon in direct manner
> (ie application of strain to get polarization), i need to create vaccum in
> the direction of polarization? or i can work with periordic systems, and
> observe polarization.?
>
> With respect to the same, if i want to see the effect of field on length
> dimension of input geometry, I have to proceed with applying vaccum in that
> direction.?
>
> Is my understanding of the approach incorrect ? can anyone help me
> understand it better.
>
> --
> Regards,
> Swapnil Chandratre
> Graduate Student
> Dept. of Mechanical Engineering,
> University of Houston,
> Houston, TX
> (M)-713-294-9546
>  _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de la
> pensée - Jean Piaget
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111011/76631efa/attachment.html>