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 --- 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 pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120812/42219648/attachment.htm
