Collection of code for band unfolding
Project description
easyunfold
is intended for obtaining the effective band structure of a supercell for a certain k-point
path of the primitive cell. It was originally based on
PyVaspwfc for reading VASP wavefunction outputs,
with a notable improvement being that symmetry-breaking is properly accounted for by sampling necessary
additional k-points and averaging accordingly. Documentation site
here!
Our goal is to implement the band structure unfolding workflow in a robust and user-friendly software package. Typical applications of band structure unfolding are the electronic structure analysis of defects, disorder, alloys, surfaces (and more), as illustrated in the example outputs below and docs examples.
For the methodology of supercell band unfolding, see here.
Example Outputs
Cs₂(Sn/Ti)Br₆ Vacancy-Ordered Perovskite Alloys | Oxygen Vacancy (Vₒ⁰) in MgO |
---|---|
See the easyunfold
YouTube tutorial for a quick overview of the theory of band structure unfolding, and a walkthrough of the calculation & analysis workflow with easyunfold
.
Usage
To generate an unfolded band structure, one typically needs to perform the following steps:
- Create a primitive unit cell, and generate a band structure k-point path corresponding to this primitive cell.
- Create a supercell (e.g. disordered, defective, surface slab etc.), and obtain its optimised structure.
- Generate a series of k-points for the supercell to be calculated.
- Perform a band structure calculation with the supercell, and save its wavefunction output to file.
- Post-process the supercell wavefunction to obtain the unfolded band structure in the k-point path of the primitive unit cell.
These generation and analysis steps are automated in easyunfold
, with only the primitive unit cell and
supercell structures required as inputs from the user.
Typically, the supercell comprises some form of symmetry-breaking relative to the primitive cell, such as defects, disorder (e.g. special quasi-random structures (SQS) for site disorder – other forms of disorder such as magnetic, dynamic/vibrational, polar, elastic etc. also possible), or a surface/interface slab. In all cases, the supercell symmetry is lowered compared to the pristine primitive cell. Hence, for a given k-point path in the primitive cell Brillouin Zone, additional k-points are required to be sampled for the supercell, and the extracted spectral weights need to be appropriately averaged to obtain the correct effective band structure (EBS). See the docs Theory page for more details.
Please see the documentation for guides and examples.
Installation
Install from pip
easyunfold
can be installed from pip
:
pip install easyunfold
This will also install the package dependencies, if any are missing.
After installation, running easyunfold
on the command-line should give the following output:
Usage: easyunfold [OPTIONS] COMMAND [ARGS]...
Tool for performing band unfolding
Options:
--help Show this message and exit.
Commands:
generate Generate the kpoints for sampling the supercell
unfold Perform unfolding and plotting
Developer Installation (from source)
A recent version of pip
is needed to do this, due to the new style of the pyproject.toml
configuration
file.
To upgrade your pip
, do:
pip install -U pip
Assuming the package is in the easyunfold
folder, use the following command to install:
pip install "./easyunfold[test,doc,pre-commit]"
which also installs additional dependencies for building documentation (doc
), running tests (test
) and
dependencies for using pre-commit hooks (pre-commit
).
Citation
If you use easyunfold
in your work, please cite:
- B. Zhu, S. R. Kavanagh & D. O. Scanlon, (2024). easyunfold: A Python package for unfolding electronic band structures. Journal of Open Source Software, 9(93), 5974, https://doi.org/10.21105/joss.05974
Studies using easyunfold
We'll add papers that use easyunfold
to this list as they come out!
- K. Eggestad, B. A. D. Williamson, D. Meier and S. M. Selbach Mobile Intrinsic Point Defects for Conductive Neutral Domain Walls in LiNbO3 ChemRxiv 2024
- L. Zhang et al. Study of native point defects in Al0.5Ga0.5N by first principles calculations Computational Materials Science 2024
- S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon and G. Konstantatos Mixed-Cation Vacancy-Ordered Perovskites (Cs2Ti1–xSnxX6; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability Journal of Physical Chemistry C 2023
- Y. T. Huang & S. R. Kavanagh et al. Strong absorption and ultrafast localisation in NaBiS2 nanocrystals with slow charge-carrier recombination Nature Communications 2022
- A. T. J. Nicolson et al. Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3 Journal of the Americal Chemical Society 2023
- Y. Wang & S. R. Kavanagh et al. Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells Nature Photonics 2022 (early version)
DFT code support
At the moment, easyunfold supports VASP and CASTEP, but most of the routines are abstracted from the code specific details. In principle, support for other plane wave DFT code can be added by:
- Implementing a subclass of
WaveFunction
that handles reading the wave function output. - Implementing functions for reading/writing k-points.
- Adding branches for dispatching based on the
dft_code
attribute of theUnfoldKSet
object in various places within the code.
The Atomic Simulation Environment (ASE) is used by easyunfold
for
reading in structures, so structure file IO is natively supported for essentially all public DFT codes.
Code Compatibility Notes
- Atom-projected band structures are currently only supported for
VASP
calculation outputs. - Gamma-only and non-collinear spin calculations are not supported for
CASTEP
.
Contributors
And those who helped in the development:
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