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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 ?

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  • $\begingroup$ You could investigate almaBTE (almabte.bitbucket.io) and see whether it can take your calculation as input. $\endgroup$
    – Phil Hasnip
    Feb 18, 2022 at 0:47
  • $\begingroup$ Hi Elie, was Phil's comment helpful? Have you figured out an answer to this question now? $\endgroup$
    – Nike Dattani
    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

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