[Pw_forum] piezoelectric constant

[Stefano Baroni]

On Aug 11, 2012, at 7:47 AM, Alex Mariani wrote:

> 
> 
> 
> Dear all
> I want to calculate the piezoelectric constant for PbTio3.
> How do using the QE code?
> What is the procedure?

Simple solution: Perform a set of finite-field calculations and plot the stress as a function of the applied electric field. The slope at zero field gives you the piezoelectric coefficient(s).

A more elegant solution (which requires some coding, though) is described in: S. de Gironcoli et al. PRL 62, 2853 (1989), http://link.aps.org/doi/10.1103/PhysRevLett.62.2853

SB

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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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