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  material-output

 

 

 
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Output material

Writes material parameters on grid coordinates to output files.

!-----------------------------------------------------------!
$output-material                                  optional  !
 destination-directory               character    required  !
 number-of-conduction-bands          character    optional  !
specify output file name
 conduction-band-energies            character    optional  !
specify output file name
 conduction-band-masses              character    optional  !
specify output file name
 conduction-band-degeneracies        character    optional  !
specify output file name
 conduction-band-nonparabolicities   character    optional  !
specify output file name
 number-of-valence-bands             character    optional  !
specify output file name
 valence-band-energies               character    optional  !
specify output file name
 valence-band-masses                 character    optional  !
specify output file name
 valence-band-degeneracies           character    optional  !
specify output file name
 valence-band-nonparabolicities      character    optional  !
specify output file name
 static-dielectric-constants         character    optional  !
specify output file name
 optical-dielectric-constants        character    optional  !
specify output file name
 lattice-constants                   character    optional  !
specify output file name
 pressure                            character    optional  !
specify output file name
 elastic-constants                   character    optional  !
specify output file name
 absolute-deformation-potentials-cbs character    optional  !
specify output file name
 absolute-deformation-potential-vb   character    optional  !
specify output file name
 uniax-cb-deformation-potentials     character    optional  !
specify output file name
 uniax-vb-deformation-potentials     character    optional  !
specify output file name
 Luttinger-parameters                character    optional  !
specify output file name
 6x6kp-parameters                    character    optional  !
specify output file name
 8x8kp-parameters                    character    optional  !
specify output file name
 LO-phonon-energy                    character    optional  !
specify output file name
 doping-concentration                character    optional  !
specify output file name
 spontaneous-polarization            character    optional  !
specify output file name
 piezoelectric-polarization          character    optional  !
specify output file name

 grid-position                       double_array optional  ! <== new (!!!)

$end_output-material
                              optional  !
!-----------------------------------------------------------!

 

Syntax

destination-directory               = material_parameters/
Name of directory to which the files should be written. Directory name has to include the slash (\ for DOS and / for Linux)

number-of-conduction-bands          = num-cbands.dat
Format:   numcb   grid_point

conduction-band-energies            = cb-energies.dat
Format:   grid_point    Ec,Gamma    Ec,L    Ec,X

conduction-band-masses              = cb-masses.dat
Format:   mGamma    mGamma    mGamma    ml,L    mt,L    mt,L    ml,X    mt,X    mt,X    grid_point

conduction-band-degeneracies        = cb-degeneracy.dat
Format:   degGamma    degL    degX   grid_point

conduction-band-nonparabolicities   = cb-nonpar.dat
Format:   NPGamma    NPL    NPX   grid_point

number-of-valence-bands             = num-vbands.dat
Format:   numvb   grid_point

valence-band-energies               = vb-energy.dat
Format:  grid_point    Ev,av
                               Ev,av = average of the three valence band edge energies (from database)

valence-band-masses                 = vb-masses.dat
Format:   mhh    mhh    mhh    mlh    mlh    mlh    mso    mso    mso    grid_point

valence-band-degeneracies           = vb-degeneracy.dat
Format:   deghh    deglh    degso   grid_point

valence-band-nonparabolicities      = vb-nonpar.dat
Format:   NPhh    NPlh    NPso   grid_point

static-dielectric-constants         = st-dielc.dat
Format:   epsilon(0)  epsilon(0)   epsilon(0)   grid_point

optical-dielectric-constants        = op-dielc.dat
Format:   grid_point   epsilon(infinity)

lattice-constants                   = lattice-constants.dat
Format:   a  a  a  grid_point  (zinc blende)
              a  a  c  grid_point  (wurtzite)

pressure                            = pressure.dat
Format:   grid point[nm]    pressure[GPa]

elastic-constant                    = elastic-constants.dat
Format:   c11, c12, c44  grid_point  (zinc blende)
              c11, c12, c13, c33, c44  grid_point  (wurtzite)

absolute-deformation-potentials-cbs = abs_def_cb.dat
Format:   abs_defpotGamma    abs_defpotL    abs_defpotX     grid_point

absolute-deformation-potential-vb   = abs_def_vb.dat
Format:   abs_defpotvb   grid_point

uniax-cb-deformation-potentials     = uniax_cb_def.dat
Format:   uniax_defpotGamma    uniax_defpotL    uniax_defpotX     grid_point

uniax-vb-deformation-potentials     = uniax_vb_def.dat
Format:   b   d     grid_point

 

Luttinger-parameters                = Luttinger.dat
Format:   grid_point   gamma1   gamma2   gamma3  kappa  q

6x6kp-parameters                    = 6x6kp.dat
Format:   L   M   N    Deltasplit-off     grid_point

8x8kp-parameters                    = 8x8kp.dat
Format:   L'  M'  N'  B  P  S  Deltasplit-off     grid_point

 

LO-phonon-energy                    = LO_phonon_energy.dat
Format:   grid_point   LO phonon energy (in units of [eV])

 

doping-concentration                = doping_concentration.dat

In 1D the output format of this file is the following:

Number of material grid points
Position in [nm] of material grid point           Doping concentration of doping-function-number #1 (#2 ...)


In 2D the output format of this file is the following:

Number of material grid points
Position in [nm] of material grid point (x,y)     Doping concentration of doping-function-number #1 (#2 ...)

In 3D the output format of this file is the following:

Number of material grid points
Position in [nm] of material grid point (x,y,z)   Doping concentration of doping-function-number #1 (#2 ...)

The units of the doping concentration are 1*1018 cm-3 in all three dimensions.

 

spontaneous-polarization            = pyro_polarization.dat
Format:   pyro-polarization  grid_point

piezoelectric-polarization          = piezo_polarization.dat
Format:
  - zinc blende: piezo-constant  [C/m]   grid_point
                      e14                               grid_point
  - wurtzite:     piezo-constants [C/m]   grid_point
                     e33 e31 e15                    grid_point

 

==> new (!!!)
grid-position = 10d0              ! x = 10 [nm]                           (1D)
              = 10d0  20d0        ! x = 10 [nm], y = 20 [nm]              (2D)
              = 10d0  20d0  20d0  ! x = 10 [nm], y = 10 [nm], z = 20 [nm] (3D)
Prints out the material parameters for the binary (or ternary) material at this position.
This feature can be used to calculate the material parameters of a ternary, and print it to a file.
This data format can then be modified and read in from the database or input file ("copy and paste").
Example:

MaterialParameters_GridPoint_Al(x)Ga(1-x)N.dat

  !----------------------------------------------------------------------------!
  $binary-wz-default                                                           !
   binary-type                  = Al(x)Ga(1-x)N,x=0.400,1-x=0.600-wz-default
   conduction-bands             = 3                                            !
   conduction-band-masses       = 0.208000D+00  0.208000D+00  0.252000D+00     ! [m0]
                                  0.946800D+00  0.286800D+00  0.493200D+00     ! [m0]
                                  0.143400D+01  0.300000D+00  0.376000D+00     ! [m0]
   conduction-band-degeneracies = 2 8 6                                        !
   ...
 

 

 

Example:

!-----------------------------------------------------------!
$output-material
 destination-directory               = material_parameters/
 number-of-conduction-bands          = cb-nums.dat
 conduction-band-energies            = cb-energies.dat
 conduction-band-masses              = cb-masses.dat
 conduction-band-nonparabolicities   = cb-nonpara.dat
 conduction-band-degeneracies        = cb-deg.dat
 number-of-valence-bands             = vb-nums.dat
 valence-band-energies               = vb-energy.dat
 valence-band-masses                 = vb-masses.dat
 valence-band-nonparabolicities      = vb-nonpara.dat
 valence-band-degeneracies           = vb-deg.dat
 static-dielectric-constants         = static-dielectric-constants.dat
 optical-dielectric-constants        = optical-dielectric-constants.dat
 lattice-constants                   = lattice-constants.dat
 pressure                            = pressure.dat
 elastic-constants                   = elastic-constants.dat
 absolute-deformation-potentials-cbs = cb-abs-defpots.dat
 absolute-deformation-potential-vb   = vb-abs-defpot.dat
 uniax-cb-deformation-potentials     = cb-uniax-defpots.dat
 uniax-vb-deformation-potentials     = vb-uniax-defpots.dat
 Luttinger-parameters                = Luttinger-parameters.dat
 6x6kp-parameters                    = 6x6kp-parameters.dat
 8x8kp-parameters                    = 8x8kp-parametersv
 LO-phonon-energy                    = LO_phonon_energy.dat
 piezoelectric-polarization          = piezo-constants.dat
 spontaneous-polarization            = pyro-constants.dat
 doping-concentration                = doping-concentration.dat

 grid-position                       = 5d0
$end_output-material
!-----------------------------------------------------------!

 

 
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