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Re: discussion about a paper published in PRB!


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  • From: paul.boulanger@umontreal.ca
  • To: forum@abinit.org
  • Subject: Re: discussion about a paper published in PRB!
  • Date: Mon, 9 Jul 2007 16:41:58 +0200

Hi,

You are right, the number of bands increases in a supercell. Doubling the
length of the cell in one direction causes the bands to fold in that
direction. To illustrate this, imagine a one dimensional band structure
(electronic or phononic) defined between the Gamma point and point X for the
unit cell of an infinite polymer. If we double the unit cell, the X point
will be folded to Gamma and the new zone boundry will be the point at half
distance between the Gamma and X point. Hence, the Gamma point will now have
twice as many points.

After inspection of the paper, it is obvious that their phonon band structure
is calculated in the unit cell. This is mentionned in the last paragraph of
the COMPUTATIONAL DETAILS section: they only considered the displacement of
the four symmetry inequivalent atoms.

Paul



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