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Libor Vojacek
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docs/source/_images/linear_chain_dispersion_analytic_vs_diagonalized.png
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Example | ||
======================= | ||
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An example of use is given in ``./examples/one-dimensional_channel.ipynb``. There is also a time-complexity study in ``./examples/time_complexity.ipynb``. | ||
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1. Load the model from ``wannier90`` files | ||
-------------------------------------------------------- | ||
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.. code-block:: 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 | ||
-------------------------------------------------------- | ||
.. code-block:: 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.interpolate_bands_and_spin(kpoint_matrix, kpath_ticks=['K','G','M','K'], kmesh_2D=False) | ||
model.plot1D_bands(yaxis_lim=[-6.6, 7.5], savefig=True, showfig=True) | ||
.. image:: | ||
https://github.com/user-attachments/assets/0172a2a3-450a-4a39-b223-2c629f1259e1 | ||
:width: 950px | ||
:align: center | ||
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3. Interpolate bands and spin on a 2D Brillouin zone | ||
-------------------------------------------------------- | ||
.. code-block:: python | ||
model.interpolate_bands_and_spin(kpoint_matrix, kmesh_2D=True) | ||
model.plot2D_spin_texture() | ||
.. image:: | ||
https://github.com/user-attachments/assets/f6b3f554-6801-4650-85e1-bb09d679b94b | ||
:width: 950px | ||
:align: center | ||
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(In-plane spin projection as arrows, out-of-plane spin color-coded.) | ||
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.. image:: | ||
https://github.com/user-attachments/assets/a336f039-1b9c-401d-a8d3-06e22ad259d8 | ||
:width: 400px | ||
:align: center | ||
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4. Calculate the error of Wannier interpolation | ||
-------------------------------------------------------- | ||
.. code-block:: python | ||
model.wannier_quality(yaxis_lim=[-6.5, 7.5], savefig=True, showfig=True) | ||
.. image:: | ||
https://github.com/user-attachments/assets/d36a58e1-f9a1-4c1b-aab3-329f5c537378 | ||
:width: 950px | ||
:align: center | ||
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(The same information is also plotted as a function of energy, _integrated over k-space.) | ||
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.. image:: | ||
https://github.com/user-attachments/assets/ad971762-005e-40a5-ba48-9d9504e77d69 | ||
:width: 550px | ||
:align: center | ||
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(Spin magnitudes, _integrated over k-space.) | ||
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.. image:: | ||
https://github.com/user-attachments/assets/7200a663-1d5a-4dc8-a504-70a509115194 | ||
:width: 350px | ||
:align: center | ||
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(Their histogram, with most values close to 1, as expected.) | ||
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.. image:: | ||
https://github.com/user-attachments/assets/3ee421ca-689c-4dae-b443-4707668fc9c6 | ||
:width: 350px | ||
:align: center |