Output groups in quantum{ region{} }

quantum{ region{ output_wavefunctions{} } }

Provides options for output of wave function data

max_num

value:

any integer between 1 and 9999

default:

1.0

all_k_points

value:

yes or no

default:

false

Prints out the wave functions for all \(k_{||}\) points (1D: \(k_{||} = (k_y,k_z)\), 2D: \(k_{||} = k_z\)) that are used in the k_integration{} or dispersion{}. Enabling this option can produce a large number of output files.

structured

value:

yes or no

default:

no

The whole output for quantum{ } is written in subdirectory Quantum/. If enabled, additional subdirectories are created in subdirectory Quantum/ to organize the structure of the output files in a meaningful way. It is recommended to set this parameter to yes if a lot of output files are created, e.g. in case all_k_points = yes, and both amplitudes and probabilities are printed out.

amplitudes

value:

string

default:

” no “

Prints out the wave functions \(\psi\) in units of 1D: \(\mathrm{nm}^{-1/2}\), 2D: \(\mathrm{nm}^{-1}\), 3D: \(\mathrm{nm}^{-3/2}\).

options:

” yes “ : for k.p it is equivalent to S_X_Y_Z

” no “ : no output is done for amplitudes.

” S_X_Y_Z “ : prints out the wave functions (psi) with respect to the basis (k.p only) \(| S+ \rangle | S- \rangle | X+ \rangle | Y+ \rangle | Z+ \rangle | X- \rangle | Y- \rangle | Z- \rangle\). \(| X+ \rangle | Y+ \rangle | Z+ \rangle\) correspond to the x, y, z of the simulation coordinate system (and not crystal coordinate system) and + and - correspond to the spin projection along the z axis of the crystal system.

” CB_HH_LH_SO “ : prints out the wave functions (psi) with respect to the basis (k.p only) \(| cb+ \rangle | cb- \rangle | hh+ \rangle | lh+ \rangle | lh- \rangle | hh- \rangle | so+ \rangle | so- \rangle\). This basis is the same as used in L. C. Lew Yan Voon, M. Willatzen, The k.p method`(2009) (Table 3.4); G. Bastard, `Wave Mechanics Applied to Semiconductor Heterostructures (1988) and B. A. Foreman, PRB 48, 4964 (1993).

If multiple choices are required type them together inside a string like

amplitudes = "
                S_X_Y_Z
                CB_HH_LH_SO
                "

probabilities

value:

string

default:

yes

Prints out the wave functions \(|\psi|^2\) in units of 1D: \(\mathrm{nm}^{-1}\), 2D: \(\mathrm{nm}^{-2}\), 3D: \(\mathrm{nm}^{-3}\).

options:

yes : for k.p it is the sum of the squares of all components of a spinor no : no output

S_X_Y_Z : same as for the amplitudes (k.p only)

CB_HH_LH_SO : same as for the amplitudes (k.p only)

If multiple choices are required type them together inside a string like

probabilities = "
                yes
                CB_HH_LH_SO
                "

scale

value:

float

default:

1.0

scale factor for output of amplitudes and probabilities

in_one_file

value:

yes or no

default:

yes

Prints out the amplitudes into one file and the probabilities into one file. If no is chosen, for each eigenvalue a separate file is written out.

energy_shift

value:

string

default:

both

options:

shifted : prints out the amplitudes and the probabilities shifted by the energy.

not_shifted : prints out the amplitudes and the probabilities as they are (an integral over volume is equal to 1).

both : prints out the amplitudes and the probabilities with and without energy shift.

include_energies_in_shifted_files

value:

yes or no

default:

yes

Selects if the energy levels are added in output of shifted amplitudes and probabilities or not. If no is selected a separate file with energy levels is written out.

Note

The energy spectrum (i.e. the eigenvalues) are always written into the files energy_spectrum_*.dat. The projections of the eigenfunctions on the basis states of the bulk Hamiltonian are written into the files spinor_composition_*.dat.

quantum{ region{ output_subband_densities{} } }

Provides options for output of subband densities.

max_num

value:

any integer between 0 and 9999

default:

1

number of subband densities to be printed out. If max_num is not present, the subband density is written out for each eigenvalue.

in_one_file

value:

yes or no

default:

yes

Prints out the subband densities into one file. If no is chosen, for each subband density a separate file is written out. This feature only makes sense for 1D simulations.

quantum{ region{ output_rotated_inverse_mass_tensor{} } }

Outputs components of tensor of the inverse mass in simulation coordinate system

boxes (optional)

value:

yes or no

For each grid point, in 1D two points are printed out to mimic abrupt discontinuities at material interfaces (in 2D four points, in 3D eight points)

structured

value:

yes or no

default:

no

By default, whole output is written in subdirectory Quantum/. If yes is chosen then additional subdirectories are created in subdirectory Quantum/ to organize the structure of the output files in a meaningful way.