.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "examples\04-fermi3d\plot_de_hass_van_alphen.py" .. LINE NUMBERS ARE GIVEN BELOW. .. only:: html .. note:: :class: sphx-glr-download-link-note :ref:`Go to the end ` to download the full example code. .. rst-class:: sphx-glr-example-title .. _sphx_glr_examples_04-fermi3d_plot_de_hass_van_alphen.py: .. _ref_plotting_de_hass_van_alphen: Showing how to get van alphen fequencies from the fermi surface ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Symmetry does not currently work! Make sure for fermi surface calculations turn off symmetry Van alphen fequencies example. De has van alphen frequencies (F) in terms of extremal fermi surface areas (A) is given below. To compare the theoretical freuqencies we will compare with the results taken from the experimental paper "The Fermi surfaces of copper, silver and gold. I. The de Haas-Van alphen effect"(https://doi.org/10.1098/rsta.1962.0011). .. math:: F = \frac{ c \hbar A }{ 2 \pi e } !(cgs) e = 4.768e^{-10} !statcoulombs c = 3.0e^{10} !cm/s \hbar = 1.0546e^{-27} !erg*s First download the example files with the code below. Then replace data_dir below. .. code-block:: :caption: Downloading example data_dir = pyprocar.download_example(save_dir='', material='Au', code='vasp', spin_calc_type='non-spin-polarized', calc_type='fermi') .. GENERATED FROM PYTHON SOURCE LINES 36-39 .. code-block:: Python # sphinx_gallery_thumbnail_number = 1 .. GENERATED FROM PYTHON SOURCE LINES 40-45 .. code-block:: Python import pyvista # You do not need this. This is to ensure an image is rendered off screen when generating exmaple gallery. pyvista.OFF_SCREEN = True .. GENERATED FROM PYTHON SOURCE LINES 46-47 importing pyprocar and specifying local data_dir .. GENERATED FROM PYTHON SOURCE LINES 47-64 .. code-block:: Python import os import pyprocar data_dir = f"{pyprocar.utils.ROOT}{os.sep}data{os.sep}examples{os.sep}Au{os.sep}vasp{os.sep}non-spin-polarized{os.sep}fermi" # First create the FermiHandler object, this loads the data into memory. Then you can call class methods to plot # Symmetry only works for specfic space groups currently. # For the actual calculations turn off symmetry and set 'apply_symmetry'=False fermiHandler = pyprocar.FermiHandler( code="vasp", dirname=data_dir, apply_symmetry=True) .. rst-class:: sphx-glr-script-out .. code-block:: none WARNING : Fermi Energy not set! Set `fermi={value}`. By default, using fermi energy found in given directory. --------------------------------------------------------------------------------------------------------------- .. GENERATED FROM PYTHON SOURCE LINES 65-68 Maximal cross sectional area along the (0,0,1) ++++++++++++++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 68-80 .. code-block:: Python fermiHandler.plot_fermi_cross_section_box_widget( bands=[5], slice_normal=(0,0,1), slice_origin=(0,0,0), surface_opacity=0.40, mode="parametric", show=True) .. image-sg:: /examples/04-fermi3d/images/sphx_glr_plot_de_hass_van_alphen_001.png :alt: plot de hass van alphen :srcset: /examples/04-fermi3d/images/sphx_glr_plot_de_hass_van_alphen_001.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none -------------------------------------------------------- There are additional plot options that are defined in a configuration file. You can change these configurations by passing the keyword argument to the function To print a list of plot options set print_plot_opts=True Here is a list modes : plain , parametric , spin_texture , overlay Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass -------------------------------------------------------- ij,uvwabj->uvwabi Bands being used if bands=None: {0: 0} .. GENERATED FROM PYTHON SOURCE LINES 81-86 In the above figure we can see the cross section area is :math:`A = 4.1586 Ang^{-2} = 4.1586e^{16} cm^{-2} (cgs)`. :math:`F = \frac{ c \hbar A }{ 2 \pi e } = 4.365e^8 G` :math:`F_{exp} = 4.50e^7 G` .. GENERATED FROM PYTHON SOURCE LINES 88-92 Minimal cross sectional area along the (0,0,1) ++++++++++++++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 92-101 .. code-block:: Python fermiHandler.plot_fermi_cross_section_box_widget( bands=[5], slice_normal=(0,0,1), slice_origin=(0,0,1.25), surface_opacity=0.40, mode="parametric", show=True,) .. image-sg:: /examples/04-fermi3d/images/sphx_glr_plot_de_hass_van_alphen_002.png :alt: plot de hass van alphen :srcset: /examples/04-fermi3d/images/sphx_glr_plot_de_hass_van_alphen_002.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none -------------------------------------------------------- There are additional plot options that are defined in a configuration file. You can change these configurations by passing the keyword argument to the function To print a list of plot options set print_plot_opts=True Here is a list modes : plain , parametric , spin_texture , overlay Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass -------------------------------------------------------- Bands being used if bands=None: {0: 0} .. GENERATED FROM PYTHON SOURCE LINES 102-108 In the above figure we can see the cross section area is :math:`A = 0.1596 Ang^{-2} = 0.1596e^{16} cm^{-2} (cgs)`. :math:`F = \frac{ c \hbar A }{ 2 \pi e } = 1.68e^7 G` :math:`F_{exp} = 1.50e^7 G` .. GENERATED FROM PYTHON SOURCE LINES 110-114 Extremal cross sectional area along the (0,1,1) ++++++++++++++++++++++++++++++++++++++++++++++++++ .. GENERATED FROM PYTHON SOURCE LINES 114-124 .. code-block:: Python fermiHandler.plot_fermi_cross_section_box_widget( bands=[5], slice_normal=(0,1,1), slice_origin=(0,0,0), surface_opacity=0.40, mode="parametric", show=True,) .. image-sg:: /examples/04-fermi3d/images/sphx_glr_plot_de_hass_van_alphen_003.png :alt: plot de hass van alphen :srcset: /examples/04-fermi3d/images/sphx_glr_plot_de_hass_van_alphen_003.png :class: sphx-glr-single-img .. rst-class:: sphx-glr-script-out .. code-block:: none -------------------------------------------------------- There are additional plot options that are defined in a configuration file. You can change these configurations by passing the keyword argument to the function To print a list of plot options set print_plot_opts=True Here is a list modes : plain , parametric , spin_texture , overlay Here is a list of properties: fermi_speed , fermi_velocity , harmonic_effective_mass -------------------------------------------------------- Bands being used if bands=None: {0: 0} .. GENERATED FROM PYTHON SOURCE LINES 125-130 In the above figure we can see the cross section area is :math:`A = 4.3956 Ang^{-2} = 4.3956e^{16} cm^{-2} (cgs)`. :math:`F = \frac{ c \hbar A }{ 2 \pi e } = 4.61e^8 G` :math:`F_{exp} = 4.85e^8 G` .. rst-class:: sphx-glr-timing **Total running time of the script:** (0 minutes 3.112 seconds) .. _sphx_glr_download_examples_04-fermi3d_plot_de_hass_van_alphen.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_de_hass_van_alphen.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_de_hass_van_alphen.py ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_