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/m²] grid_point
e14 grid_point
- wurtzite: piezo-constants [C/m²] 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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