Thank you Pablo. I'll try to do this. With Best Regards, Andrei Buin.
On Wed, Oct 2, 2013 at 10:01 AM, Pablo Aguado <[email protected]> wrote: > Hi Andrei, > > To be a ferroelectric, the material must have at least two different > states of polarization, so first you would need to identify those different > stable structural configurations. In typical ferroelectric perovskites > (like BaTiO3 or PbTiO3) the different polarization states are related by > symmetry and can be trivially identified, but I guess that's not your case. > Once you find the different stable configurations, a switching path would > be a continuous structural transformation that brings the crystal from one > state to the other, ideally through the lowest energy barrier (note that > this is not how real ferroelectrics actually switch, this is how they would > switch if they did it as a whole, infinitely symmetric, single crystal). > To get the change in P during switching though, you don't need to use the > ideal switching path, just a reasonable one. One thing that you do have to > take care of is the possible jump between polarization branches along the > path. > > Depending on your familiarity with modern theory of polarization and > ferroelectrics, the paper I mentioned in my first email is acctually a good > starting point (at the end, for instance, it discusses the problem of the > different polarization branches and the switching path). A more detailed > study you might find useful is PRB 84, 115107 (2011). > > Best regards, > > Pablo >
