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Re: [abinit-forum] imaginary dielectric function under strain

From: Anglade Pierre-Matthieu <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] imaginary dielectric function under strain
Date: Mon, 9 Mar 2009 11:13:25 +0100
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> But, this question came to me if I have to keep the volume of the unit cell
> constant even if I have starin in "c" parameter in order to calculate the
> imaginary part of dielectric function?!
>

It really depends on the kind of results you are seeking.
- If you want to simulate a fix volume transformation with 1% of
compression of the c axis, you are perfectly right ;
- if you want to simulate an uniaxial load you'll relax the stress in
the a and b directions ;
- if you want to simulate a strained cristal within a hard rigid
matrix you won't keep a constant volume and use unchanged values for a
and b ;
- ...
No one can tells you ; it's you to decide.

regards,

--
Pierre-Matthieu Anglade

[abinit-forum] imaginary dielectric function under strain, florine bonald, 03/09/2009
- Re: [abinit-forum] imaginary dielectric function under strain, Anglade Pierre-Matthieu, 03/09/2009
  - Re: [abinit-forum] imaginary dielectric function under strain, florine bonald, 03/09/2009
    - Re: [abinit-forum] imaginary dielectric function under strain, Anglade Pierre-Matthieu, 03/09/2009