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| How to compute phonon bands, density of states, interatomic force constants, sound velocity ... | MT |
This page gives hints on how to compute phonon bands, density of states, interatomic force constants, sound velocity ... with the ABINIT package.
Introduction
The Fourier transformation of the phonon dynamical matrices generates interatomic force constants in real space, as explained in cite:Gonze1997a. Backtransforming to reciprocal space gives the Fourier interpolation of the initial phonon band structure. After such Fourier interpolation, the DOS can be produced (see cite:Lee1995), the phonon eigenenergies plotted along lines, the slope of the energy versus cristalline momentum evaluated (to give sound velocity).
The two-phonon sum and difference spectra can also be obtained, see anaddb:dossum.
For the related computation of temperature-dependent properties, see topic:Temperature.
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 tutorial:rf1. The computation of the interatomic forces and the computation of thermodynamical properties is an outcome of this tutorial.