[Pw_forum] Piezoelectric Response

[Stefano Baroni]

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
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---
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

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