Exercise 6: The Role of the Lattice Expansion
Estimated total CPU time: 15 min
Warning
In the following exercises, computational settings including the reciprocal space grid (tag k_grid), the basis set, and supercell's size, have been chosen to allow for a rapid computation of the exercises in the limited time and within the CPU resources available during the tutorial session. Without loss of generality, these settings allow to demonstrate trends of the lattice dynamics of materials.
In the production calculation, all computational parameters should be converged.
In this exercise, you will:
- Investigate how the band structure and the band gap change due to the lattice expansion.
In the previous exercises, we started from electronic structure theory and then used it as a tool to investigate the motion of the atoms in the harmonic approximation. Among other things, this allowed us to study the lattice expansion as a function of temperature. Now, we go back to electronic structure theory and investigate how the phonons affect the electronic structure. In the first step, we will investigate how the lattice expansion changes the electronic band gap. For this purpose, we will now perform electronic band structure calculations for geometries constructed using the lattice constants determined in the previous exercise.
For this purpose, we have copied 'raw_volumes.datfrom the QHA
calculations, which were done in [exercise_4](https://fhi-aims-club.gitlab.io/tutorials/phonons-with-fhi-vibes/phonons/4_QHA/exercise-4/) to the directoryTutorial/electron-phonon-coupling/6_bandgap_volume/input`, where the current exercise would be performed.
Before we compute the structures of different volumes, we thin out the
volume vs. temperature data, which are stored in 10 K steps, resulting
in too many calculations for this tutorial. Use the script
thin_out_datapoints.py for this, which should eventually
produce a file volume-temperature.dat with less datapoints.
python thin_out_datapoints.py raw_volumes.dat
Next, you can use the script (preprocess.py) to generate the
required geometries from the lattice constants defined in
volume-temperature.dat in one subfolder per temperature in a
folder working. Please, as usual, inspect the script and
understand what it does.
python preprocess.py volume-temperature.dat
To run all the calculations, you can use the
script run.py, which will run all
FHI-aims calculations in the working directory you created.
After all calculations are finished, collect the bandgaps with the
script postprocess.py which will save them to the file
bandgaps.dat. In this file, you will find both the the band gap
and the unit cell volume as a function of temperature:
# Temp [K] bandgap [eV] Volume [\AA^3]
0.0 0.5086506600 39.88493
50.0 0.5086138200 39.88406
100.0 0.5084360100 39.87988
...
Use xmgrace to plot the band gap as a function of temperature by calling
xmgrace bandgaps.dat &
Use xmgrace to plot the band gap as a function of volume by calling
xmgrace @-block@ bandgaps.dat @-bxy 3:2@ &
python plot_bg.py
Can you explain the observed trends? The general theory of electron-phonon interaction could be learned from a variety of books, e.g., Ziman's 'Electrons and Phonons'1.