binary-wz-default
Wurtzite material parameters
More information can be found under the keyword
binary-wz-default (binary wurtzite parameters) under the section
Keywords.
!-------------------------------------------------------------------!
$binary-wz-default
required !
binary-type
character
required !
conduction-bands
integer
required ! total number of conduction bands
conduction-band-masses
double_array required
! [m0]
conduction-band-degeneracies
integer_array required !
conduction-band-nonparabolicities
double_array
required ! k^2 ~ E(1+aE). a = nonparabolicity (1/eV)
conduction-band-energies
double_array required !
conduction band edge energies relative to a reference level (could be vacuum) (numbering according cb
numbering
!
valence-bands
integer
required !
valence-band-masses
double_array required !
[m0] mxx myy, mzz for each band
(heavy, light and crystal-field split-off hole). Ordering of numbers corresponds to band
no. 1,
2, ...
valence-band-degeneracies
integer_array required !
valence-band-nonparabolicities
double_array required ! k^2 ~ E(1+aE). a = nonparabolicity (1/eV)
valence-band-energies
double_array required
! "average" valence band edge energy Ev (see
comments below)
!
varshni-parameters
double_array
required ! alpha [eV/K] beta [K]
(Gamma,L,indirect,indirect)
band-shift
double
required !
absolute-deformation-potential-vb
double
required !
absolute-deformation-potentials-cbs
double_array required ! a_c, a_ci's
uniax-vb-deformation-potentials
double_array required ! [eV]
uniax-cb-deformation-potentials
double_array required ! Xi_u(at
minimum)
!
lattice-constants
double_array required !
[nm] 3 positive
numbers
lattice-constants-temp-coeff
double_array
required ! [nm/K]
!
elastic-constants
double_array
required !
piezo-electric-constants
double_array
required !
pyro-polarization
double_array
required !
!
static-dielectric-constants
double_array required !
optical-dielectric-constant
double
required !
!
6x6kp-parameters
double_array
required !
8x8kp-parameters
double_array required !
!
LO-phonon-energy
double
required ! [eV]
!
number-of-minima-of-cband
integer_array required !
conduction-band-minima
double_array required !
principal-axes-cb-masses
double_array
required !
!
number-of-minima-of-vband
integer_array required !
valence-band-minima
double_array required !
principal-axes-vb-masses
double_array required !
!
$end_binary-wz-default
required !
!-------------------------------------------------------------------!
Syntax
binary-type = GaN-wz-default
conduction-bands = 3
total number of conduction bands
conduction-band-masses = 0.202d0 0.202d0 0.206d0 !
[m0] masses at the Gamma point m_|_, m_|_, m||
(with respect to c-axis)
0.330d0 0.330d0 1.430d0 !
[m0]
0.280d0 0.280d0 2.170d0 !
[m0]
conduction-band-degeneracies = 2 8 6
including spin degeneracy
conduction-band-nonparabolicities = 0.600d0 0.200d0 0.300d0
As used in a hyperbolic dispersion k^2 ~ E(1+aE). a =
nonparabolicity [1/eV]
conduction-band-energies = 3.500d0 10.00d0 10.00d0
conduction band edge energies relative to valence band number 1 (number
corrsponds to the ordering of the entries below)
valence-bands = 3
total number of valence bands
valence-band-masses = 0.370d0 0.370d0 2.090d0 !
[m0] heavy hole (HH) masses m_|_, m_|_, m||
(with respect to c-axis)
0.390d0 0.390d0 0.740d0 ! [m0]
light hole (LH) masses m_|_, m_|_, m||
(with respect to c-axis)
0.940d0 0.940d0 0.180d0 !
[m0]
Ordering of numbers corresponds
to band no. 1, 2, 3 (heavy, light, crysta-field split-off hole).
valence-band-degeneracies = 2 2 2
including spin degeneracy
valence-band-nonparabolicities = 0.015d0 2.103d0 0.500d0
As used in a hyperbolic dispersion k^2 ~ E(1+aE). a =
nonparabolicity [1/eV]
valence-band-energies = 0d0
The "average" valence band edge energy is according to Ev in:
S.L. Chuang, C.S. Chang
k.p method for strained wurtzite semiconductors
Phys. Rev. B 54 (4), 2491 (1996)
The "average" valence band energy Ev is defined on an absolute
energy scale and must take into accout the valence band offsets which are "averaged" over the three holes.
Note: The real average of the three holes is: Ev,av =
(EHH + ELH + ECH ) / 3 = Ev + 2/3 Deltacr
varshni-parameters = 0.909d-3 0d0 0d0
!
alpha [eV/K](Gamma, indirect, indirect) Vurgaftman
830d0 0d0 0d0 ! beta
[K]
band-shift = 0d0
to adjust band alignments (should be zero in database): adds to all band
energies
absolute-deformation-potential-vb = 0.0d0
! a_v [eV] -
not used in wurtzite
absolute-deformation-potentials-cbs = a_c
(a axis) a_c (a axis)
a_c (c axis) ! [eV]
= -11.3d0 -11.3d0
-4.9d0 ! [eV]
absolute deformation potentials of Gamma conduction band minima
a_c (a axis),
a_c (a axis), a_c (c
axis)
uniax-vb-deformation-potentials = -3.7d0
4.5d0 8.2d0 ! D1, D2, D3 [eV]
-4.1d0 -4.0d0 -5.5d0 ! D4, D5, D6 [eV]
Uniaxial deformation potentials of valence bands.
uniax-cb-deformation-potentials = 0d0
0d0 0d0
Uniaxial deformation potentials of conduction bands.
Xi_u
lattice-constants =
0.3189d0 0.3189d0 0.5185d0
! [nm] 300 K
= a a
c
3 positive numbers
lattice-constants-temp-coeff = 3.88d-6
3.88d-6 3.88d-6 ! [nm/K]
More
information on temperature dependent lattice constants...
elastic-constants = 374.0d0 106.0d0 70.0d0
379.0d0 101.0d0
C11,C12,C13,C33,C44
(review O. Ambacher, exp. data referenced)
O. Ambacher, J. Phys. D 31, 2653 (1998)
piezo-electric-constants = 0.7300d0 -0.4900d0 -0.3000d0
!
[C/m²] e33 e31 e15
pyro-polarization = 0d0 0d0 -0.029d0
! [C/m²] 0d0 0d0 Psp
static-dielectric-constants = 9.28d0 9.28d0
10.01d0
eps1 eps2
eps3
Static dielectric constants. The numbers
correspond to the crystal directions (similar to lattice-constants):
- in zinc blende: eps1 = eps2
= eps3
- in wurtzite: eps1 =
eps2 eps3
eps3
is parallel to the c direction in wurtzite.
eps1 and eps2 are perpendicular to the c direction in wurtzite.
low frequency dielectric constant
epsilon(0)
optical-dielectric-constant = 5.35d0
6x6kp-parameters = -7.21d0 -0.44d0 6.68d0
! 6x6 k.p Rashba-Sheka-Pikus
parameters
-3.46d0 -3.40d0 -4.90d0 !
0.010d0 0.00567d0 0.00567d0 ! Delta1 Delta2 Delta3
[eV]
8x8kp-parameters = -7.21d0 -0.44d0 6.68d0
! 8x8 k.p Rashba-Sheka-Pikus
parameters
-3.46d0 -3.40d0 -4.90d0 !
0d0 0d0 0d0
! B1 B2 B3 [hbar2/(2m0)]
14.5d0 14.5d0
! EP1 EP2 [eV]
1d0 1d0
! S1 S2 []
S
parameters are also defined in the literature as F
where S = 1 + 2F, e.g. I. Vurgaftman et al., JAP 89,
5815 (2001).
LO-phonon-energy = 0.091d0
! [eV] low-temperature optical phonon energy
number-of-minima-of-cband = 1 4 3
conduction-band-minima = 0d0
0d0 0d0
0.860d0 0.860d0 0.860d0
0.860d0 0.860d0 -0.860d0
-0.860d0 0.860d0 0.860d0
-0.860d0 0.860d0 -0.860d0
0d0 0d0
1d0
1d0 0d0 0d0
0d0 1d0 0d0
components of k-vector along crystal
xyz [k0]
principal-axes-cb-masses = 1d0
0d0 0d0
0d0 1d0 0d0
0d0 0d0 1d0
!c
1d0 -1d0
0d0 ! L1
1d0 1d0
-2d0
1d0 1d0 1d0
1d0 -1d0 0d0 ! L2
-1d0 -1d0 -2d0
1d0 1d0 -1d0
1d0 1d0 0d0 ! L3
-1d0 1d0
-2d0
-1d0 1d0 1d0
1d0 1d0 0d0 ! L4
1d0 -1d0 -2d0
-1d0 1d0 -1d0
!c
1d0 0d0
0d0 ! X1
0d0 1d0
0d0
0d0 0d0 1d0
0d0 -1d0 0d0 ! X2
0d0 0d0
-1d0
1d0 0d0 0d0
1d0 0d0 0d0
! X3
0d0 0d0
-1d0
0d0 1d0 0d0
Normalization will be done internally by the
program
number-of-minima-of-vband = 1 1 1
valence-band-minima = 0d0
0d0 0d0
0d0 0d0 0d0
0d0 0d0 0d0
components of k-vector along crystal xyz
[k0]
principal-axes-vb-masses = 1d0
0d0 0d0
0d0 1d0 0d0
0d0 0d0 1d0
1d0 0d0 0d0
0d0 1d0 0d0
0d0 0d0 1d0
1d0 0d0 0d0
0d0 1d0 0d0
0d0 0d0 1d0
Normalization will be done internally by the program
More information can be found under the keyword
binary-wz-default
(binary wurtzite parameters) under the section
Keywords.
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