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
