$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