Thermal lines and special displacements with YamboPy
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THIS TUTORIAL IS FOR INTERNAL USE ONLY
In this tutorial we show how to generate Thermal Lines[1]. and Special Displacements[2] with YamboPy and then use them
to calculate different properties at finite temperature.
We will start from phonon calculations, interpolation of phonon modes, generation
of thermal lines/special displacements supercells and finally calculation of electronic properties ad finite temperature.
This tutorial requires a deep knowledge of phonon calculations, and the study of Refs.[1],[2].
Phonons
Phonon calculation
In order to generate Thermal-lines or Special Displacements we need a converged phonon calculation. We will take as example bulk Diamond.
In the file Diamond_Phonons.tgz you will find all inputs to generate phonon band
structure report below:
Phonon interpolation in the BZ
Thermal-lines/Special Displacements
References
- ↑ 1.0 1.1 Vibrational averages along thermal lines, Bartomeu Monserrat, Phys. Rev. B 93, 014302 (2016)
- ↑ 2.0 2.1 Theory of the special displacement method for electronic structure calculations at finite temperature, Marios Zacharias, Feliciano Giustino, Phys. Rev. Research 2, 013357 (2020)