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 > pens?e - 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://www.democritos.it/pipermail/pw_forum/attachments/20111011/76631efa/attachment.htm
