WireBandstructure

class WireBandstructure(wire_configuration, max_kpoint=None, number_kpoints=None)

Holds the bandstructure and other supporting information.

Parameters:
  • wire_configuration (Wire) – Bulk configuration for the nanowire.

  • max_kpoint (float) – Maximum wavevector in fractional coordinates of 2*pi/a0. a0 is the larger between the two surface lattice constants. Equivalent to Sentaurus Band variable Kmax. Recommended values are 0.2 for the k.p calibration model and 0.5 for the effective-mass model.
    Default: 0.5

  • number_kpoints (int) – Number of points in the interval [0, max_kpoint]. It sets Sentaurus Band variable Nk = 2 * number_kpoints - 1. Recommended values are, at least, 50 for the k.p calibration model and 100 for the effective-mass model.
    Default: 100

conductionBandEdge()

Calculate the conduction band edge.

Returns:

The conduction band edge.

Return type:

PhysicalQuantity of type energy

directBandGap()

Calculate the direct band gap.

Returns:

The direct band gap.

Return type:

PhysicalQuantity of type energy

energyZero()

The energy zero is equal to the Fermi level. For fixed spin moment calculations it is the average of the Fermi level for spin up and spin down.

Returns:

The energy zero.

Return type:

PhysicalQuantity of type energy

evaluate(spin=None)

Return the bandstructure for a given spin.

Parameters:

spin (Spin.Up | Spin.Down | Spin.All) – The spin the bandstructure should be returned for. Must be either Spin.Up or Spin.Down, or for noncollinear calculations Spin.All.
Default: Spin.All

Returns:

The eigenvalues for the specified spin. The shape is (K, B) or (S, K, B) where S is the number of spins, K is the number of k-points, and B is the number of bands.

Return type:

PhysicalQuantity of type energy | list of PhysicalQuantity of type energy

fermiLevel(spin=None)
Parameters:

spin (Spin.Up | Spin.Down | Spin.All) – The spin the Fermi level should be returned for. Must be either Spin.Up, Spin.Down, or Spin.All. Only when the band structure is calculated with a fixed spin moment will the Fermi level depend on spin.
Default: Spin.All

Returns:

The Fermi level in absolute energy.

Return type:

PhysicalQuantity of type energy

fermiTemperature()
Returns:

The Fermi temperature used in this bandstructure.

Return type:

PhysicalQuantity of type temperature

indirectBandGap()

Calculate the indirect band gap.

Returns:

The indirect band gap.

Return type:

PhysicalQuantity of type energy

interpolationMethod()
Returns:

The method used for the bandstructure calculation.

Return type:

None | Full | KDotPExpansion1D | KDotPExpansion3D

kpoints()
Returns:

The list of 3-dimensional fractional k-points at which the energies of the bands are calculated. The shape is (K, 3) where K is the number of k-points.

Return type:

list of lists of floats

maxKpoint()
Returns:

Maximum wavevector in fractional coordinates of 2*pi/a0. a0 is the larger between the two surface lattice constants. Equivalent to Sentaurus Band variable Kmax.

Return type:

float

metatext()
Returns:

The metatext of the object or None if no metatext is present.

Return type:

str | None

method()
Returns:

The method used for the bandstructure calculation.

Return type:

None | Full | KDotPExpansion1D | KDotPExpansion3D


Deprecated: Use interpolationMethod() instead.

nlinfo()
Returns:

Structured information about the Bandstructure.

Return type:

dict

nlprint(stream=None)

Print a string containing an ASCII table useful for plotting the AnalysisSpin object.

Parameters:

stream (python stream) – The stream the table should be written to.
Default: NLPrintLogger()

numberKpoints()
Returns:

Number of points in the interval [0, max_kpoint]. It sets Sentaurus Band variable Nk = 2 * number_kpoints - 1.

Return type:

int

processesPerKPoint()


Deprecated: from v2019

Returns:

The number of processes per k-point used in the calculation.

Return type:

int > 0

route()
Returns:

The route through the Brillouin-zone as a list of symmetry points of the unit cell.

Return type:

list of str

setMetatext(metatext)

Set a given metatext string on the object.

Parameters:

metatext (str | None) – The metatext string that should be set. A value of “None” can be given to remove the current metatext.

uniqueString()

Return a unique string representing the state of the object.

valenceBandEdge()

Calculate the valence band edge.

Returns:

The valence band edge.

Return type:

PhysicalQuantity of type energy

wireConfiguration()
Returns:

Associated wire configuration

Return type:

Wire