I have done a simulation of a crystalline material using DFT and have extracted its normal modes and its phonon density of states.

Does anyone have an algorithm/code or a detailed resource that can extract a crystalline material's specific heat or heat capacity form the phonon density of states ? What are other thermal properties that I can extract from the phonon-DOS ?

  • 1
    $\begingroup$ You could investigate almaBTE (almabte.bitbucket.io) and see whether it can take your calculation as input. $\endgroup$ Feb 18, 2022 at 0:47
  • 1
    $\begingroup$ Hi Elie, was Phil's comment helpful? Have you figured out an answer to this question now? $\endgroup$ Sep 2, 2022 at 21:36
  • $\begingroup$ This post appears to be abandoned. It can be reopened if OP responds to questions/suggestions in the comments. $\endgroup$
    – Tyberius
    Sep 7, 2022 at 3:22
  • $\begingroup$ I have indeed not figured out an answer for this, but I did not search thoroughly. Sorry for abandoning the question. Might answer it myself next week. $\endgroup$
    – Elie H
    Sep 8, 2022 at 12:52
  • 1
    $\begingroup$ The almaBTE webpage seems to be dead for the last couple of months. But one can download the latest version from the web archive (tar.gz file - 179 MB) and visit the archived documentation here $\endgroup$ Jun 15 at 4:45