Omniscient v1

######
######
##
## This parameter file represents Sam Bader's preferred parameter
## set for simulating the III-Nitrides, drawn from a wide variety
## of referenced works and occasionally involving some additional
## computation.
##
## It is meant to supplement the values in VM2003.txt
##
######
######

######
## Polarization
#####

# Dreyer 2016: Implementation of Polarization Constants
#  in Wurtzite Materials and Impact on III-Nitrides
# https://doi.org/10.1103/PhysRevX.6.021038

material=GaN
    conditions=
        polarization
            e33:    1.020    C/m^2
            e31:   -1.863    C/m^2

material=AlN
    conditions=
        polarization
            e33:    1.569    C/m^2
            e31:   -2.027    C/m^2

material=InN
    conditions=
        polarization
            e33:    1.238    C/m^2
            e31:   -1.630    C/m^2

# Same paper but shifting the spontaneous polarization
# to correct for the fact that their DFT lattice constants
# are far from experiment (that is, just computing the
# polarization at the measured lattice constants using
# all their parameters, and then calling that the
# spontaneous polarization and referencing all strain
# from there).  This method is not published but was
# worked out with Cyrus Dreyer, author of the above paper.

material=GaN
    conditions=
        polarization
            Psp:    1.327    C/m^2

material=AlN
    conditions=
        polarization
            Psp:    1.341    C/m^2

material=InN
    conditions=
        polarization
            Psp:    1.026    C/m^2

# Adding in the e15, calculated by e15=d15*C44,
# based on d15 and C44 from Vurgaftman & Meyer 2003
# http://dx.doi.org/10.1063/1.1600519

material=GaN
    conditions=
        polarization
            e51:    0.3255   C/m^2

material=AlN
    conditions=
        polarization
            e51:    0.4176   C/m^2



######
## Dielectric constants
#####


# Kane 2001: http://dx.doi.org/10.1088/0268-1242/26/8/085006
material=GaN
    dielectric
        eps_z:    10.6 epsilon_0
        eps_perp:  9.5 epsilon_0

# Kazan 2009: https://doi.org/10.1063/1.3177323
material=AlN
    dielectric
        eps_z:     8.6 epsilon_0
        eps_perp:  7.4 epsilon_0

######
## Optical phonons
######

# Conveniently compiled in Komirenko 1999
# http://dx.doi.org/10.1103/PhysRevB.59.5013

# Note all wLO etc as parsed into PyNitride
# are in units of angular frequency

material=GaN
    raman
        wLO_para:   735     2*pi*c/cm
        wLO_perp:   743     2*pi*c/cm
        wTO_para:   533     2*pi*c/cm
        wTO_perp:   561     2*pi*c/cm
    dielectric
        eps_inf:    5.29    epsilon_0

material=AlN
    raman
        wLO_para:   893     2*pi*c/cm
        wLO_perp:   916     2*pi*c/cm
        wTO_para:   660     2*pi*c/cm
        wTO_perp:   673     2*pi*c/cm
    dielectric
        eps_inf:    4.68    epsilon_0

######
## Acoustic phonons
######

# Morkoc Vol I, pg 16
material=GaN
    density: 6.15 g/cm^3

# Morkoc Vol I, pg 23
material=AlN
    density: 3.23 g/cm^3

######
## VBO
######

# These settings, along with the VM2003 kp parameters,
# result in a VBO of .85 for GaN/AlN
#       and a VBO of .18 for AlN/GaN
# in rough agreement with pg 425 of
# Morkoc, "Handbook of Nitride Semiconductors and Devices,
#   Vol II: Electronic and Optical Processes in Nitrides"
material=GaN
    DE: 0    eV
material=AlN
    DE:  .55 eV

######
## Dopants
######

# GaN:
# For Si, using the E_A and alpha from Morkoc Vol II, pg 141
# For Mg, using the E_A from Morkoc Vol II, pg 145
# Morkoc also gives 2 and 4 as the g-factors
# It would be better to use the values from Kozodoy with alpha
# but I haven't included alpha into actual calculation yet
material=GaN
    dopant=Si
        type: 'Donor'
        E: 29.7         meV
        g: 2
        # Note: alpha not incorporated into calculation yet
        alpha: 2.59e-5  meV cm
    dopant=Mg
        type: 'Acceptor'
        E: 170 meV
        g: 4
# AlN
# For Si, using E_A from Nakarmi 2004
#  (https://doi.org/10.1063/1.1809272)
# For Mg, using E_A from Nakarmi 2003,
#  (https://doi.org/10.1063/1.1594833)
material=AlN
    dopant=Si
        type: 'Donor'
        E: 180          meV
        g: 2
    dopant=Mg
        type: 'Acceptor'
        E: 510 meV
        g: 4

######
## Valence band effective masses
######
# Calculated from VM2003 Luttinger parameters
# using Table I of Chuang96: https://doi.org/10.1103/PhysRevB.54.2491
# for the large-k values, mass trends in qualitative agreement with
# https://doi.org/10.1103/PhysRevB.52.8132 (parenthesized values)
# <scratch/VB_masses.ipynb>
material=GaN
    carrier=hole
        band=HH
            g: 2
            mzs:   1.89 m_e
            mxys:  2.00 m_e
            DE: 0 eV
        band=LH
            g: 2
            mzs:   1.89 m_e
            mxys:  0.14 m_e
            DE: 5 meV
        band=CH
            g: 2
            mzs:   0.14 m_e
            mxys:  2.27 m_e
            DE: 21 meV
material=AlN
    carrier=hole
        band=HH
            g: 2
            mzs:   3.57 m_e
            mxys: 10.00 m_e
            DE: 163 eV
        band=LH
            g: 2
            mzs:  3.57 m_e
            mxys: 0.33 m_e
            DE: 176 meV
        band=CH
            g: 2
            mzs:  0.26 m_e
            mxys: 4.00 m_e
            DE: 0 meV
