[Pw_forum] phonon lifetime

[Jonathan Breeze]

Dear S D Wang,

Actually, as far as I am aware the d3.x code (part of espresso)
calculates D3(q,-q,0), the 3rd-order anharmonic dynamical tensor that
couples a zone centre (q=0) phonon to a pair of phonons with equal and
opposite momentum (+/- q).

Calculating the phonon lifetime requires an integration over the
Brillouin zone.

See the Debernardi paper for details:
http://prl.aps.org/abstract/PRL/v75/i9/p1819_1

Also see:

http://prb.aps.org/abstract/PRB/v76/i5/e054116
http://prb.aps.org/abstract/PRB/v69/i1/e014304
http://prb.aps.org/abstract/PRB/v69/i4/e045205


Regards,
 
Jonathan Breeze
Research Fellow
Department of Materials
Imperial College London


On Fri, 2010-05-14 at 11:57 +0100, shiningstar wrote:
> Of course you can. SCF calculations and then phonon calculations
> fowlling by Anharmonic calculation. Using the calculated third-order
> energy derivative of potential to calculate the phonon lifetime for
> Umklapp phonon scattering. Read code please.
> 
> 2010/5/14 shudong wang <sd.wang000 at gmail.com>
>         Dear all:
>         Can I get the phonon lifetime with pwscf code? Is anybody have
>         some advice?
>          
>         Thanks in advance!
>          
>         S D Wang 
>          
>         Southeast University,Nanjing,China
>         
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