Output-bandstructure

The output of potential, valence and conduction bands is controlled by this keyword.

!-------------------------------------------------------------------!
$output-bandstructure                                      optional !
 destination-directory                 character           required !
 conduction-band-numbers               integer_array       optional !
 valence-band-numbers                  integer_array       optional !
 potential                             character           optional !
 built-in-potential                    character           optional !
 electric-field                        character           optional !
$end_output-bandstructure                                  optional !
!-------------------------------------------------------------------!

Syntax:

destination-directory = band_struc/
                      = /MOSFET/band_struc/

Name of directory to which the files should be written. Must exist and directory name has to include the slash (\ for DOS and / for UNIX)

 

conduction-band-numbers = 1 2 3

Numbers of conduction band edges that are put out (1, ..., max_num_cbbands). The numbering corresponds to the original numbering in the database. If a band is splitted because of strain, there will be several columns in the output file for all subbands.
1 = Gamma band
2 = L band
3 = X band

If one does not want to print any conduction band, one can put this line into comments or delete it.

 

valence-band-numbers  = 1 2 3

Numbers of valence bands that are put out (1, ..., max_num_vbbands).
1 = heavy hole band
2 = light hole band
3 = split-off hole band

If one does not want to print any valence band, one can put this line into comments or delete it.

 

potential = yes
          = no

Flag whether to put out the electrostatic potential in units of [V].
The electrostatic potential is the solution of the Poisson equation.

 

built-in-potential = yes
                   = no

Flag whether to put out the electrostatic built-in potential in units of [V].
Two built-in potentials are written out:
The               electrostatic built-in potential is the solution of the Poisson equation in equilibrium.
The classical electrostatic built-in potential is the solution of the Poisson equation in equilibrium using only classical densities, i.e. ignoring any quantum mechanical densities. (This potential is used as a start value for the quantum mechanical calculations.)
==> potential_built_in_cl_1D.dat
==> potential_built_in_1D.dat

 

electric-field = yes
               = no

Flag whether to put out the electric field in the file electric_field.fld.
The electric field can be visualized with AVS/Express in 2D/3D.
New: Electric field output has been implemented.
Units: V/m

 

Output

Band-edges:

Filename: 

Structure:                          

Remark:

Due to strain the bands with degenerate minima split into several subbands. These subbands are listed in different columns (e.g. in silicon for the X band (band no. 3) if strain is present, the band edges split.).

Potential:

Filename: 

Structure:                          

Classical built-in potential for the device

First, the Poisson equation is solved in equilibrium, using on classical densities, i.e. without quantum mechanics.
The resulting electrostatic potential is called the built-in potential of the device for a classical density.

==> potential_built_in_cl_1D.dat

Built-in potential for the device

Then, the Poisson equation is solved again in equilibrium, using either classical or quantum mechanical densities, or a combination of both, depending on the input file).
The resulting electrostatic potential is called the built-in potential of the device.
In case, no quantum mechanical densities are involved, the built-in potential is identical to the classical built-in potential.

==> potential_built_in_1D.dat