[Pw_forum] Is there any way to perform phonon calculation depending on temperature?

Bahadır salmankurt bsalmankurt at gmail.com
Sun Sep 20 14:23:22 CEST 2015


Dear Lorenzo,

Thank you for valuable informations.

regards

2015-09-20 14:31 GMT+03:00 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
:

> Dear Bahadir,
> in first approximation, phonon dispersion does not depend on the
> temperature,
> only its occupation does. QHA means assuming that the phonon dispersion
> depends on the temperature only via the lattice expansion, if this
> approximation is acceptable  for you, you can use QHA.
>
> kind regards
>
> On Sunday, September 20, 2015 01:35:10 PM Bahadır salmankurt wrote:
> > Dear All
> >
> > Is there any way to perform phonon calculation (Phonon  dispersion and
> DOS)
> > depending on temperature? Is it possible to make it with QHA? If so, How
> > Can I calculate ?
> >
> > Thanks
> > Best Regards
>
>
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-- 

Bahadır SALMANKURT
Sakarya University, TURKEY
Ph.D. student of Physics
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