$output-material¶
Writes material parameters on grid coordinates to output files.
$output-material optional
destination-directory character required
number-of-conduction-bands character optional
conduction-band-energies character optional
conduction-band-masses character optional
conduction-band-degeneracies character optional
conduction-band-nonparabolicities character optional
number-of-valence-bands character optional
valence-band-energies character optional
valence-band-masses character optional
valence-band-degeneracies character optional
valence-band-nonparabolicities character optional
static-dielectric-constants character optional
optical-dielectric-constants character optional
lattice-constants character optional
doping-concentration character optional
pressure character optional
elastic-constants character optional
absolute-deformation-potentials-cbs character optional
absolute-deformation-potential-vb character optional
uniax-cb-deformation-potentials character optional
uniax-vb-deformation-potentials character optional
spontaneous-polarization character optional
piezoelectric-polarization character optional
Luttinger-parameters character optional
6x6kp-parameters character optional
8x8kp-parameters character optional
LO-phonon-energy character optional
grid-position double_array optional
$end_output-material optional
- destination-directory
- type:
character
- example:
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
- type:
character
- example:
num-cbands
Name of file for storing the number of conduction bands at each grid point.
- conduction-band-energies
- type:
character
- example:
cb-energies
Name of file for storing the conduction band energies \(E_\mathrm{c}^\Gamma\), \(E_\mathrm{c}^L\), \(E_\mathrm{c}^X\) at each grid point.
- conduction-band-masses
- type:
character
- example:
cb-masses
Name of file for storing the conduction band masses \(m^\Gamma\), \(m^L\), \(m^X\) at each grid point.
- conduction-band-degeneracies
- type:
character
- example:
cb-degeneracy
Name of file for storing the degeneracies of the conduction bands at \(\Gamma\), \(L\), \(X\) for each grid point.
- conduction-band-nonparabolicities
- type:
character
- example:
cb-nonpar
Name of file for storing the non-parabolicities of the conduction bands \(\Gamma\), \(L\), \(X\) for each grid point.
- number-of-valence-bands
- type:
character
- example:
num-vbands
Name of file for storing the number of valence bands at each grid point.
- valence-band-energies
- type:
character
- example:
vb-energy
Name of file for storing the average of the three valence band energies \(E_\mathrm{v,av}\) at each grid point.
- valence-band-masses
- type:
character
- example:
vb-masses
Name of file for storing the valence band masses \(m_\mathrm{hh}\), \(m_\mathrm{lh}\), \(m_\mathrm{so}\) at each grid point.
- valence-band-degeneracies
- type:
character
- example:
vb-degeneracy
Name of file for storing the valence band degeneracies of the \(\mathrm{hh}\), \(\mathrm{lh}\), \(\mathrm{so}\) states at each grid point.
- valence-band-nonparabolicities
- type:
character
- example:
vb-nonpar
Name of file for storing the valence band non-parabolicities of the \(\mathrm{hh}\), \(\mathrm{lh}\), \(\mathrm{so}\) states at each grid point.
- static-dielectric-constants
- type:
character
- example:
st-dielc
Name of file for storing the static dielectric constant \(\epsilon(0)\) at each grid point.
- optical-dielectric-constants
- type:
character
- example:
op-dielc
Name of file for storing the optical dielectric constant \(\epsilon(\infty)\) at each grid point.
- doping-concentration
- type:
character
- example:
doping_concentration
Name of file for storing the doping concentration in units of \(1\cdot 10^{18}\,\mathrm{1/cm^{3}}\) at each grid point.
- lattice-constants
- type:
character
- example:
lattice-constants
Name of file for storing the lattice-constant \(a\) (zincblende) or \(a\), \(c\) (wurtzite) at each grid point.
- pressure
- type:
character
- example:
pressure
Name of file for storing the pressure in units of \(\mathrm{[GPa]}\) at each grid point.
- elastic-constant
- type:
character
- example:
elastic-constants
Name of file for storing the elastic constants \(c_{11}\), \(c_{12}\), \(c_{44}\) (zincblende) or \(c_{11}\), \(c_{12}\), \(c_{13}\), \(c_{33}\), \(c_{44}\) (wurtzite) at each grid point.
- absolute-deformation-potentials-cbs
- type:
character
- example:
abs_def_cb
Name of file for storing the absolute deformation potentials for the conduction band at \(\Gamma\), \(L\), \(X\) at each grid point.
- absolute-deformation-potential-vb
- type:
character
- example:
abs_def_vb
Name of file for storing the absolute deformation potential for the valence band at each grid point.
- uniax-cb-deformation-potentials
- type:
character
- example:
uniax_cb_def
Name of file for storing the uniaxial deformation potential conduction band at \(\Gamma\), \(L\), \(X\) at each grid point.
- uniax-vb-deformation-potentials
- type:
character
- example:
uniax_vb_def
Name of file for storing the uniaxial deformation potentials \(b\), \(d\) for the valence band at each grid point.
- spontaneous-polarization
- type:
character
- example:
pyro_polarization
Name of file for storing the pyroelectric polarization constant at each grid point.
- piezoelectric-polarization
- type:
character
- example:
piezo_polarization
Name of file for storing the piezoelectric polarization constants \(e_{14}\) (zincblende) or \(e_{33}\), \(e_{31}\), \(e_{15}\) (wurtzite) in units of \([\mathrm{C/cm^2}]\) at each grid point.
- Luttinger-parameters
- type:
character
- example:
Luttinger
Name of file for storing the Luttinger parameters \(\gamma_1\), \(\gamma_2\), \(\gamma_3\) at each grid point.
- 6x6kp-parameters
- type:
character
- example:
6x6kp
Name of file for storing the 6-band \(\mathbf{k.p}\) parameters \(L\), \(M\), \(N\), \(\Delta_\mathrm{so}\) at each grid point.
- 8x8kp-parameters
- type:
character
- example:
8x8kp
Name of file for storing the 8-band \(\mathbf{k.p}\) parameters \(L'\), \(M'\), \(N'\), \(B\), \(P\), \(S\), \(\Delta_\mathrm{so}\) at each grid point.
- LO-phonon-energy
- type:
character
- example:
LO_phonon_energy
Name of file for storing the LO-phonon energy \(E_\mathrm{LO}\) in units of \(\mathrm{eV}\) at each grid point.
- grid-position
- type:
double_array
- example:
10d0
(1D)10d0 20d0
(2D)10d0 20d0 30d0
(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: MaterialParametersGridPointAl(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