ternary-zb-default
Ternary zinc blende parameters
Parameters for zinc blende type ternary alloys. This parameter set refers to
the binary constituents and their material parameters and specifies
the bowing parameters for interpolation between the
binaries.
Please check the keywords section for more details:
$ternary-zb-default
!-------------------------------------------------------------------!
$ternary-zb-default
required !
ternary-type
character
required !
binary(x)
character
required !
binary(1-x)
character
required !
!
bow-conduction-band-masses
double_array
required !
bow-conduction-band-nonparabolicities
double_array required !
bow-conduction-band-energies
double_array
required !
!
bow-valence-band-masses
double_array
required !
bow-valence-band-nonparabolicities
double_array
required !
bow-valence-band-energies
double_array
required ! average valence band edge energy
!
bow-lattice-constants
double_array
required !
bow-elastic-constants
double_array
required !
bow-piezo-electric-constants
double_array
required !
!
bow-static-dielectric-constants
double_array required !
bow-optical-dielectric-constant
double
required !
!
band-shift
double
required !
bow-band-shift
double
required !
!
bow-abs-deformation-pot-vb
double
required !
bow-abs-deformation-pots-cbs
double_array
required !
bow-uniax-vb-deformation-pots
double_array
required !
bow-uniax-cb-deformation-pots
double_array
required !
!
bow-Luttinger-parameters double_array
required !
bow-6x6kp-parameters
double_array required !
bow-8x8kp-parameters
double_array
required !
!
bow-LO-phonon-energy
double
required !
!
$end_ternary-zb-default
required !
!-------------------------------------------------------------------!
Syntax
Example: InxGa1-xAs
at 4 Kelvin
ternary-type
= In(x)Ga(1-x)As-4K-zb-default
e.g. Al(x)Ga(1-x)As-zb-default, must be a defined
ternary material
String is usually a known material, e.g. In(x)Al(1-x)As-zb-default.
If a material-type with material-model =
ternary-zb-default is
specified within the $material keyword which is unknown, you have
to provide a complete set of input data for this material type. In this
case the material-type must be equal to string. However, the binary
constituents can still be either known or unknown binary materials.
binary(x)
= InAs-4K-zb-default
must be a binary
material of type binary-zb-default
e.g. AlAs-zb-default, must be a defined binary
material
String can be either a known binary or an arbitrary name. In case this binary is
not a known material, you will be prompted for all material parameters. In its
current implementation, there are only a few checks with respect to the number
of data expected for each parameter. Most likely, the program will simply crash
if something is specified which differs from the data structure of a known
material.
binary(1-x)
= GaAs-4K-zb-default
must be a binary
material of type binary-zb-default
e.g. GaAs-zb-default, must be a defined binary
material
The name of the second binary for the alloy. Limitations and problems as for the
other binary.
bow-conduction-band-masses
= 0d0 0d0
0d0
0d0 0d0 0d0
0d0 0d0 0d0
Bowing parameters b are defined for
Q[A(x)B(1-x)C] = x*Q[AC]+(1-x)*Q[BC]-b*x*(1-x)
Bowing parameters for the effective masses in the conduction band
minima. The ordering corresponds to the ordering of the masses in the binary
constituents.
For each set of degenerate minima a triplet of bowing parameters for the three
masses associated to the minimum.
bow-conduction-band-nonparabolicities = 0d0
0d0 0d0
Bowing parameters for the nonparabolicity parameters in the conduction
band minima. One nonparabolicity parameter for each set of degenerate minima.
bow-conduction-band-energies
= 0.52d0 0d0 0d0
Bowing parameters for conduction band energies. One bowing parameter for
each set of degenerate minima.
bow-valence-band-masses
= 0.0025d0 0.0025d0 0.0025d0
0d0 0d0 0d0
0d0 0d0 0d0
bow-valence-band-nonparabolicities =
0d0 0d0
0d0
bow-valence-band-energies
= 0d0
The valence band energies for heavy, light and split-off holes are calculated by
defining an average valence band energy Ev,av for all three bands and adding the
spin-orbit-splitting energy afterwards. The spin-orbit-splitting energy Deltaso is
defined together with the k.p parameters.
The average valence band energy Ev,av is defined on an absolute
energy scale and must take into accout the valence band offsets which are
averaged over the three holes.
bow-band-shift
= 0d0
to adjust band alignments, using band shifts
specified for binaries
Bowing parameter to interpolate rigid band shift of binaries.
band-shift
= 0d0
to adjust band alignments (should be zero in
database)
Can be used to rigidly shift the band energies.
bow-abs-deformation-pot-vb
= 0d0 ! a_v [eV]
Bowing parameter for absolute deformation potential of valence band.
bow-abs-deformation-pots-cbs
= 0d0 0d0
0d0
absolute deformation potentials of
conduction band minima a_cd , a_ci's
Bowing parameters for absolute deformation potential of conduction bands.
bow-uniax-vb-deformation-pots
= 0d0 0d0 ! b,d [eV]
! b,d related
Bowing parameters for uniaxial deformation potentials of valence bands.
bow-uniax-cb-deformation-pots
= 0d0 0d0
0d0 ! Xi_u(at minimum)
Bowing parameters for uniaxial deformation potentials of conduction
bands.
bow-lattice-constants
= 0d0 0d0
0d0 ! [nm]
Bowing parameters for lattice constants.
bow-elastic-constants
= 0d0 0d0
0d0
Bowing parameters for elastic constants c11,c12,c44.
bow-piezo-electric-constants
= 0d0 0d0
0d0
Bowing parameters for piezoelectric constants.
bow-static-dielectric-constants
= 0d0 0d0
0d0
Bowing parameters for static dielectric constants.
bow-optical-dielectric-constant
= 0d0
Bowing for high frequency dielectric constant.
bow-Luttinger-parameters =
0d0 0d0
0d0 ! gamma1 gamma2 gamma3
[]
0d0 0d0
! kappa q []
Note: The Luttinger parameters are only used if the following
$numeric-control flag is
set: Luttinger-parameters = yes
bow-6x6kp-parameters
= 0d0 0d0
0d0 ! L M
N [hbar2/(2m0)]
0d0 !
Deltaso (spin-orbit split-off energy) [eV]
Bowing parameters for 6x6 k.p model.
bow-8x8kp-parameters
= -14d0 3.0d0 -12d0 ! L' M'=M
N' [hbar2/(2m0)]
0d0 1.8d0 0d0 ! B [hbar2/(2m0)]
EP [eV] S []
Bowing parameters for 8x8 k.p model.
Important: There are different definitions of the
L and M parameters available in the literature. (The
gammas are called Luttinger parameters.)
L = ( - gamma1
- 4gamma2 - 1 ) * [hbar2/(2m0)]
M = ( 2gamma2 - gamma1 - 1 ) * [hbar2/(2m0)]
alternative definition: L = ( -
gamma1 - 4gamma2 ) * [hbar2/(2m0)]
M = ( 2gamma2 - gamma1
) * [hbar2/(2m0)]
Note: The S
parameter is also defined in the literature as F
where S = 1 + 2F, e.g. I. Vurgaftman et al., JAP 89,
5815 (2001).
S
has the value 2 * F.
bow-LO-phonon-energy = 0d0
! [eV] low-temperature optical phonon energy
Please check the keywords section for more details:
$ternary-zb-default | 
