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


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  • From: ricinski@semi.ee.es.osaka-u.ac.jp
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] Re: Re: Spontaneous polarization in ABINIT
  • Date: Thu, 22 Feb 2007 09:43:39 +0100

For PbTio3 the result is reasonable and there are no problems with this
material that has been often calculated. It may be OK for BiScO3 too, but to
be sure you should probably change the ionic coordinates in small steps from
the centrosymmetric structure to the ferroelectric structure. In some
materials the berry phase may span the (-1, 1) interval more than once, as I
recall it happened for me when making BiFeO3 calculations. You should also
investigate if the crystal always remains insulating along the ionic
displacements path...

Good luck!

Dan Ricinschi



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