spinwannier
Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.
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Repository
Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.
Basic Info
- Host: GitHub
- Owner: liborsold
- License: bsd-3-clause
- Language: Python
- Default Branch: master
- Homepage: https://liborsold.github.io/spinWannier/
- Size: 201 MB
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- Stars: 4
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Metadata Files
README.md
spinWannier
Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting. See the documentation website.
pip install spinWannier
If you find this package useful, please cite L. Vojek, J. M. Dueas et al., Nano Letters (2024). The underlying physics is summarized in Sec. S1.1 of the paper's Supplementary.
Example plot of Fermi-surface spin textures of CrXY (X,Y=S,Se,Te) monolayers:
Usage
An example of use is given in ./examples/spinWannier_use_example.ipynb. It uses input files of a CrSeTe monolayer given in ./examples/CrSeTe/.
1. Load the model from wannier90 files
python
from spinWannier.WannierTBmodel import WannierTBmodel
model = WannierTBmodel(sc_dir='./sc', nsc_dir='./nsc', wann_dir='./wann', bands_dir='./bands')
2. Interpolate bands and spin along a high-symmetry path
```python kpoint_matrix=[[(0.33,0.33,0.00), (0.00,0.00,0.00)], [(0.00,0.00,0.00), (0.50,0.00,0.00)], [(0.50,0.00,0.00), (0.33,0.33,0.00)]]
model.interpolatebandsandspin(kpointmatrix, kpathticks=['K','G','M','K'], kmesh2D=False) model.plot1Dbands(yaxislim=[-6.6, 7.5], savefig=True, showfig=True) ```
3. Interpolate bands and spin on a 2D Brillouin zone
python
model.interpolate_bands_and_spin(kpoint_matrix, kmesh_2D=True)
model.plot2D_spin_texture()
(In-plane spin projection as arrows, out-of-plane spin color-coded.)
4. Calculate the error of Wannier interpolation
python
model.wannier_quality(yaxis_lim=[-6.5, 7.5], savefig=True, showfig=True)
(The same information is also plotted as a function of energy, integrated over k-space.)
(Spin magnitudes, integrated over k-space.)
(Their histogram, with most values close to 1, as expected.)
Owner
- Login: liborsold
- Kind: user
- Repositories: 1
- Profile: https://github.com/liborsold
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