[Pw_forum] Thermal conductivity and Gruneisen parameters

Nicola Marzari nicola.marzari at materials.ox.ac.uk
Wed Aug 17 12:41:04 CEST 2011

Dear Payam,

for Gruneisen parameters see
and Phys. Rev. B 71, 205214 (2005)

for thermal transport you need phonon lifetimes - see
and PRL 106, 045901 (2011)


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

More information about the users mailing list