Band Structure Utilities

class aimstools.bandstructures.utilities.BandSpectrum(atoms: ase.atoms.Atoms = None, kpoints: numpy.ndarray = None, kpoint_axis: numpy.ndarray = None, eigenvalues: numpy.ndarray = None, occupations: numpy.ndarray = None, label_coords: list = None, kpoint_labels: list = None, jumps: list = None, fermi_level: float = None, reference: str = None, shift: float = None, bandpath: str = None)

Bases: object

Container class for eigenvalue spectrum and associated data.

Variables:

• atoms (ase.atoms.Atoms) – ASE atoms object.
• kpoints (ndarray) – (nkpoints, 3) array with k-points.
• kpoint_axis (ndarray) – (nkpoints, 1) linear plotting axis.
• eigenvalues (ndarray) – (nkpoints, nbands) array with eigenvalues in eV.
• occupations (ndarray) – (nkpoints, nbands) array with occupations.
• contributions (MullikenContribution) – MullikenContribution.
• label_coords (list) – List of k-point label coordinates on the plotting axis.
• kpoint_labels (list) – List of k-point labels.
• jumps (list) – List of jumps from unconnected Brillouin zone sections on the plotting axis.
• fermi_level (float) – Fermi level in eV.
• reference (str) – Reference energy description.
• shift (float) – Value to shift energies for reference.
• bandpath (str) – Bandpath string in ASE format.

atoms

bandgap

Returns the fundamental band gap of the system.

bandpath

eigenvalues

fermi_level

get_direct_gap(spin)

Returns direct band gap for given spin channel or None if metallic along this spin channel.

get_indirect_gap(spin)

Returns indirect band gap for given spin channel or None if metallic along this spin channel.

jumps

kpoint_axis

kpoint_labels

kpoints

label_coords

occupations

print_bandgap_information(spin='none')

reference

shift

class aimstools.bandstructures.utilities.BandStructurePlot(main=True, **kwargs)

Bases: object

Context to draw band structure plot. Handles the correct shifting, labeling and axes limits.

draw()

set_data_from_spectrum()

set_energy_tick_locator()

set_kpoint_labels()

set_xy_axes_labels()

set_xy_limits()

class aimstools.bandstructures.utilities.DirectBandGap(value: float = None, spin_index: int = None, k_index: int = None, k_axis_coords: float = None, kpoint: list = None, vbm: float = None, cbm: float = None)

Bases: object

Container class to store information about the direct band gap.

class aimstools.bandstructures.utilities.IndirectBandGap(value: float = None, spin_index: int = None, k_index1: int = None, k_index2: int = None, k_axis_coords1: float = None, k_axis_coords2: float = None, kpoint1: list = None, kpoint2: list = None, vbm: float = None, cbm: float = None)

Bases: object

Container class to store information about the indirect band gap.

class aimstools.bandstructures.utilities.MullikenBandStructurePlot(contributions=None, **kwargs)

Bases: aimstools.bandstructures.utilities.BandStructurePlot

Context to draw mulliken band structures. Handles legends, color maps, etc.

draw()

interpolate_bands_1d(band_x, band_y, band_width, interpolation_step)

plot_linecollection(band_x, band_y, band_width, cmap)

plot_scatter(band_x, band_y, band_width, cmap)