[Pw_forum] Thermal conductivity and Gruneisen parameters

[Nicola Marzari]

Dear Payam,


for Gruneisen parameters see
http://www.sissa.it/cm/thesis/1991/pavone.ps.gz
and Phys. Rev. B 71, 205214 (2005)

for thermal transport you need phonon lifetimes - see
http://www.sissa.it/cm/thesis/1995/debernardi.ps.gz
and PRL 106, 045901 (2011)


				nicola



On 8/16/11 8:44 PM, Payam Norouzzadeh wrote:
> Dear QE users
>
> I'm wondering if anybody knows how to calculate thermal conductivity and
> also Gruneisen parameters by QE.
> I haven't seen any example file or document about above mentioned
> quantities.
> Does anybody know a good document about them?
>
> Best regards,Payam Norouzzadeh


-- 
----------------------------------------------------------------------
Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM