KDotPExpansion3D¶

class KDotPExpansion3D(k_point_sampling=None, number_of_additional_bands=0, use_correction_term=None)¶

Class for representing parameters for a k.p expansion from a 3D k-grid. Used in bandstructure and density of states.

Parameters:

k_point_sampling (sequence (size 3) of int | MonkhorstPackGrid) – The k-point grid supporting the interpolation. For the irreducible k-points of this grid the exact eigensolutions are generated. Must be a fully 3D grid, meaning that there are more than 1 k-point in each direction.
Default: The Monkhorst-Pack grid used for the self-consistent calculation.
number_of_additional_bands (int) – The number of additional bands included in the exact updates. The expansion becomes more accurate the more bands are included. Must be a non-negative integer. The default uses no additional bands, i.e. it just uses the bands of the SCF calculation.
Default: 0
use_correction_term (bool) – If set to True, the k.p Hamiltonian includes the correction term discussed in “Enabling accurate first-principle calculations of electronic properties with a corrected k · p scheme” by Kristian Berland and Clas Persson.
Default: True

kPointSampling()¶

numberOfAdditionalBands()¶

uniqueString()¶: Return a unique string representing the state of the object.

useCorrectionTerm()¶

useGroundStateQuantities()¶

Returns:: The flag indicating whether the ground state grid, bands and wave functions are to be used.
Return type:: bool