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| description | authors |
|---|---|
| How to compute vibrational free energy, entropy, specific heat, thermal expansion, as well as atomic temperature factors | XG |
This page gives hints on how to compute vibrational free energy, entropy, specific heat, thermal expansion, as well as atomic temperature factors with the ABINIT package.
Introduction
When the phonon band structure and corresponding eigenvectors are known over the whole Brillouin Zone, thanks fo Fourier interpolation (see topic:PhononBands), integrals can be performed, allowing to obtain a wealth of properties, like free energy, entropy, specific heat, as well as atomic temperature factors. For applications of this technique, see cite:Lee1995.
Moreover, knowing such information for different volumes allows one to compute the thermal expansion, see anaddb:gruns_ddbs.
The input variables needed to perform the interpolation over the Brillouin Zone are described in topic:PhononBands and are not listed again in the present topic.
Related Input Variables
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Selected Input Files
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Tutorials
- tutorial:rf2 presents the analysis of the DDBs that have been introduced in the preceeding tutorial RF1. The computation of the interatomic forces and the computation of thermodynamical properties is an outcome of this tutorial.