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 eitherSpin.Up
orSpin.Down
, or for noncollinear calculationsSpin.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 ofPhysicalQuantity
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 eitherSpin.Up
,Spin.Down
, orSpin.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