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Re: Re: [abinit-forum] Re: Re: Spontaneous polarization in ABINIT


Chronological Thread 
  • From: yukihiro_okuno@fujifilm.co.jp
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] Re: Re: Spontaneous polarization in ABINIT
  • Date: Thu, 22 Feb 2007 12:45:34 +0100

Dear Chol-Jun Yu.

As already Ricinski said, I think the PbTiO3 results is
reasonable. But BiScO3, I think it will be more bigger than
your estimated value. The Berry phase has ambiguity of e*c/Omega (2pi for
phase), so there may be discontinuity of thie module term.
For the evaluation of spontanious polarization, we gradually
change the atomic position fromt reference state to the ferro
electric state. I reccomend you to calculate several points
along the adiabatic path to the ferroelectric state.

Yukihiro Okuno.



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