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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]for each band. Ordering of numbers corresponds to band no. 1, 2, ... conduction-band-degeneracies integer_array required !including spin degeneracy conduction-band-nonparabolicities double_array required !As used in a hyperbolic dispersion 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 !total number of valence bands valence-band-masses double_array required ! [m0] m_xx, m_yy, m_zz 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 !including spin degeneracy valence-band-nonparabolicities double_array required !As used in a hyperbolic dispersion k^2 ~ E(1+aE).a = nonparabolicity (1/eV) valence-band-energies double_array required ! "average" valence band edge energy E_v (see comments below) ! varshni-parameters double_array required ! alpha [eV/K] (Gamma,indirect,indirect), beta [K] (Gamma,L,indirect,indirect) band-shift double required !to adjust band alignments (should be zero in database): adds to all band energies absolute-deformation-potential-vb double required !not used in wurtzite absolute-deformation-potentials-cbs double_array required !absolute deformation potentials of conduction band minimaa_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 !3 numbers ! 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 = 3total 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]masses at the indirect ??? point 0.280d0 0.280d0 2.170d0 ! [m0]masses at the indirect ??? point

conduction-band-degeneracies = 2 8 6including spin degeneracy

conduction-band-nonparabolicities = 0.600d0 0.200d0 0.300d0As used in a hyperbolic dispersion k^2 ~ E(1+aE). a = nonparabolicity [1/eV]

conduction-band-energies = 3.500d0 10.00d0 10.00d0conduction band edge energies relative to valence band number 1 (number corrsponds to the ordering of the entries below)

valence-bands = 3total 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]crystal-field split-hole (CH) masses m_{_|_}, m_{_|_}, m_|| (with respect to c-axis
valence-band-degeneracies = 2 2 2including spin degeneracy

valence-band-nonparabolicities = 0.015d0 2.103d0 0.500d0As 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 E_v in:
   S.L. Chuang, C.S. Chang
   k.p method for strained wurtzite semiconductors
   Phys. Rev. B 54 (4), 2491 (1996)The valence band energies for heavy hole (HH), light hole (LH) and crystal-field split-hole (CH) are calculated by defining an "average" valence band energy E_v for all three bands and adding the spin-orbit-splitting and crystal-field splitting energies afterwards. The crystal-field splitting energy Delta_cr and the spin-orbit-splitting energies Delta₂= Delta₃= 1/3 Delta_so are defined together with the 6x6 k.p parameters.
The "average" valence band energy E_v 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: E_v,av = (E_HH + E_LH + E_CH ) / 3 = E_v+ 2/3 Delta_cr

varshni-parameters = 0.909d-3 0d0 0d0 ! alpha [eV/K](Gamma, indirect, indirect) Vurgaftman 830d0 0d0 0d0 ! beta [K] (Gamma, indirect, indirect) VurgaftmanTemperature dependent band gaps (here: GaN values). More information...

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 wurtziteAbsolute deformation potential of valence bands.

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 minimaa_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 0d0Uniaxial deformation potentials of conduction bands.Xi_u(at minimum)

lattice-constants = 0.3189d0 0.3189d0 0.5185d0 ! [nm] 300 K = a a c3 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 P_spRef. in Oliver Ambacher, J. Phys. D 31, 2653 (1998)

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 zincblende:eps1 = eps2 = eps3
- in wurtzite:   eps1 = eps2   eps3             eps3 is parallel to the c direction in wurtzite.
            eps1and eps2 are perpendicular to the c direction in wurtzite.
low frequency dielectric constant
epsilon(0)

optical-dielectric-constant = 05.35d0

6x6kp-parameters = -7.21d0 -0.44d0 6.68d0 !6x6 k.p Rashba-Sheka-Pikus parameters -3.46d0 -3.40d0 -4.90d0 ! 6x6 k.p Rashba-Sheka-Pikus parameters 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 ! 8x8 k.p Rashba-Sheka-Pikus parameters 0d0 0d0 0d0 ! B1 B2 B3 [h_bar²/(2m₀)] 14.5d0 14.5d0 ! E_P1 E_P2 [eV] 1d0 1d0 ! S1 S2 []Note: TheSparameters are also defined in the literature asFwhere F = 1 + 2S, 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 0d0Normalization 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 0d0components 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 1d0Normalization will be done internally by the program

More information can be found under the keywordbinary-wz-default (binary wurtzite parameters) under the section Keywords.


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