SingleBand input documentation

Initialize a single-band model material.

Used to initialize class qimpy.transport.material.single_band.SingleBand.

YAML template:

lattice:                                          # Bulk lattice vectors / unit cell definition:
  system: null                                    # Specify crystal system and geometry parameters.
  vectors: null                                   # Three lattice vectors, each with (x, y, z) in bohrs.
  Rbasis: null                                    # Real-space basis vectors in columns.
  scale: 1.0                                      # Scale factor for lattice vectors.
  compute-stress: no                              # Whether to compute and report stress.
  movable: no                                     # Whether to move lattice during geometry relaxation / dynamics.
  move-scale: (1.0, 1.0, 1.0)                     # Scale factor for moving each lattice vector.
  periodic: (yes, yes, yes)                       # Whether each lattice direction is periodic.
  center: (0.0, 0.0, 0.0)                         # Center of cell for periodicity break along non-periodic directions.

kmesh: [list of int, or <class 'numpy.ndarray'>]  # Uniform k-point mesh from which to select relevant k-points.
v: 0.0                                            # Velocity specifying a linear dispersion model.
m: 0.0                                            # Effective mass specifying a quadratic dispersion model.
mu: [float]                                       # Backround/reference chemical potential of initial state
T: [float]                                        # Backround/reference temperature of initial state
nT-below: 5                                       # Include states with energies starting at this many T below mu.
nT-above: 5                                       # Include states with energies up to this many T above mu.
scatter:                                          # Explicit state-dependent scattering kernel:
  dE: [float]                                     # Energy conservation width.
  epsilon-bg: [float]                             # Background dielectric constant.
  lambda-D: [float]                               # Debye screening length of electrons.
  block-size: 128                                 # Number of real-space points to calculate together.
  conserve-energy: yes                            # Whether to enforce exact energy conservation of e-e scattering.

Component classes:

• Lattice
• Scatter

Parameters:

lattice

Type: Lattice

Bulk lattice vectors / unit cell definition.

kmesh

Type: list of int, or <class ‘numpy.ndarray’>

Uniform k-point mesh from which to select relevant k-points.

v

Type: float, Default: 0.0

Velocity specifying a linear dispersion model. Exactly only one of v, m and dispersion must be specified.

m

Type: float, Default: 0.0

Effective mass specifying a quadratic dispersion model. Exactly only one of v, m and dispersion must be specified.

mu

Type: float

Backround/reference chemical potential of initial state

T

Type: float

Backround/reference temperature of initial state

nT-below

Type: float, Default: 5

Include states with energies starting at this many T below mu.

nT-above

Type: float, Default: 5

Include states with energies up to this many T above mu.

scatter

Type: Scatter, Default: null

Explicit state-dependent scattering kernel.