

.. _sphx_glr_examples_00-band_structure:

Band Structure
-------------------------------

These examples demonstrate the band structure plotting capabilities.


.. raw:: html

    <div class="sphx-glr-thumbnails">

.. thumbnail-parent-div-open

.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="One of the most powerful capabilities of PyProcar is allowing to correlate real space with electronic structure,  for instance finding surface states or defect levels. Traditionally this task is done by the user,  providing a list of atoms representing the surface or the defect (parameter atom in bandsplot).  Also the user needs to choose a relevant energy window for the plot and setting the boundaries of the color scale to highlight the relevant states.  That process is both tedious and error prone: for instance the user need to find the special atoms (e.g. defect, surface, etc.)  and take care of whether the indexes are 0- or 1-based.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_autobands_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_autobands.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Autobands plotting</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Plotting non colinear band structures in VASP.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_noncolinear_vasp_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_noncolinear_vasp.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plotting non colinear band structures in VASP</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Plotting non colinear band structures in Quantum Espresso.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_noncolinear_qe_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_noncolinear_qe.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plotting non colinear band structures in Quantum Espresso</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example illustrates how to plot atomic energy levels for the compound hBN-CNCN at the GAMMA point using the pyprocar package.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_atomic_levels_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_atomic_levels.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plotting Atomic Levels</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Often it is needed to search for localized modes within the band structure, typical examples are surface/interface states and defect levels.  The usual procedure for detecting them is looking for bands with a large projection around the atoms at the surface or defect.  This procedure is both cumbersome for the user and error-prone. For instance, the lowest unoccupied levels of the neutral C_N defect in h-BN has practically no projection on the defect atom and its nearest neighbors.  This delayed its identification as a single-photon emitter.[jara2021,auburger2021]  A much simpler way to detect these localized levels is by means of the Inverse Participation Ratio, defined as">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_ipr_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_ipr.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plotting Inverse participation ratio</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Comparing band structures example.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_compare_bands_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_compare_bands.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Comparing band structures</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Unfolding Band Structure example.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_unfolding_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_unfolding.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Unfolding Band Structure</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Plotting spin polarized band structures.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_spin_polarized_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_spin_polarized.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plotting spin polarized band structures</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Plotting band structure example.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_colinear_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_colinear.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plotting band structure</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Plotting 2D band structure example.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_2d_bands_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_2d_bands.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plotting 2D band structure</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="This example illustrates how to utilize various configurations for plotting band structures using the pyprocar package. It provides a structured way to explore and demonstrate different configurations for the bandsplot function.">

.. only:: html

  .. image:: /examples/00-band_structure/images/thumb/sphx_glr_plot_bandsplot_configurations_thumb.png
    :alt:

  :ref:`sphx_glr_examples_00-band_structure_plot_bandsplot_configurations.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Plotting with Configurations in pyprocar</div>
    </div>


.. thumbnail-parent-div-close

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /examples/00-band_structure/plot_autobands
   /examples/00-band_structure/plot_noncolinear_vasp
   /examples/00-band_structure/plot_noncolinear_qe
   /examples/00-band_structure/plot_atomic_levels
   /examples/00-band_structure/plot_ipr
   /examples/00-band_structure/plot_compare_bands
   /examples/00-band_structure/plot_unfolding
   /examples/00-band_structure/plot_spin_polarized
   /examples/00-band_structure/plot_colinear
   /examples/00-band_structure/plot_2d_bands
   /examples/00-band_structure/plot_bandsplot_configurations

