[Pw_forum] [Pw_Forum] specific heat

[Nicola Marzari]

On 2/16/11 10:45 PM, Wilfredo Ibarra Hernández wrote:
> thanks for the answer.
> I want to look Cv at 0.5 °K or less near to zero, but I worked with my
> values after 1 °K and I things are very good the graphic looks amazing.
> And the QHA works great. Congratulations for the implementation
>


BTW, at those temperature you can calculate it analytically (maybe
with the help of mathematica), just assuming linear dispersion relations 
(since the only modes that matter are the acoustic modes near gamma). 
The dynamical matrix will be determined by the total mass of the
unit cell, and by the elastic constants of the material (that you
can take from experiments or calculate with finite strains).

			nicola


----------------------------------------------------------------------
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