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.datFormat: num_cb grid_point

conduction-band-energies = cb-energies.datFormat: grid_point E_c,Gamma E_c,L E_c,X

conduction-band-masses = cb-masses.datFormat: m_Gamma m_Gamma m_Gamma m_l,L m_t,L m_t,L m_l,X m_t,X m_t,X grid_point

conduction-band-degeneracies = cb-degeneracy.datFormat: deg_Gamma deg_L deg_X grid_point

conduction-band-nonparabolicities = cb-nonpar.datFormat: NP_Gamma NP_L NP_X grid_point

number-of-valence-bands = num-vbands.datFormat: num_vb grid_point

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

valence-band-masses = vb-masses.datFormat: m_hh m_hh m_hh m_lh m_lh m_lh m_so m_so m_so grid_point

valence-band-degeneracies = vb-degeneracy.datFormat: deg_hh deg_lh deg_so grid_point

valence-band-nonparabolicities = vb-nonpar.datFormat: NP_hh NP_lh NP_so grid_point

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

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

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

pressure = pressure.datFormat: grid point[nm] pressure[GPa]

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

absolute-deformation-potentials-cbs = abs_def_cb.datFormat: abs_defpot_Gamma abs_defpot_L abs_defpot_X grid_point

absolute-deformation-potential-vb = abs_def_vb.datFormat: abs_defpot_vb grid_point

uniax-cb-deformation-potentials = uniax_cb_def.datFormat: uniax_defpot_Gamma uniax_defpot_L uniax_defpot_X grid_point

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

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

6x6kp-parameters = 6x6kp.datFormat: L M N Delta_split-off grid_point

8x8kp-parameters = 8x8kp.datFormat: L' M' N' B P S Delta_split-off grid_point

LO-phonon-energy = LO_phonon_energy.datFormat: 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.datFormat: pyro-polarization grid_point

piezoelectric-polarization          = piezo_polarization.datFormat:
- 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 !-----------------------------------------------------------!