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database1.py
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database1.py
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# -*- coding: utf-8 -*-
"""
Created on Sun Oct 20 21:13:17 2019
"""
materialproperty ={
##########################################################################################
##########################################################################################
# ZINCBLENDE
##########################################################################################
##########################################################################################
##########################################################################################
##########################################################################################
# I N S U L A T O R S A N D M E T A L S
##########################################################################################
##########################################################################################
######### air #############################################
'Air':{
'mat_crys_strc' :'Zincblende'
,'valence' :'IV_IV'
,'lattice_consts':{
'a' :5.5
,'a_expansion' :0.0
}
,'dielectric_consts':{
'static_a' :1.0 # vacuum value
,'optical_a' :1.0 # vacuum value
}
,'elastic_consts':{
'c11' :0.01 ,'c12' :0.01 ,'c44' :0.01 # zero elastic energy
}
,'piezoelectric_consts':{
'e14' :0.0 # no piezoelectric effect
}
,'conduction_bands':{
'Gamma':{
'mass' :0.156 # Si value
,'bandgap' :15.0 # high barrier
,'bandgap_alpha' :0
,'bandgap_beta' :0
,'defpot_absolute' :0
}
,'L':{
'mass_l' :1.420 # Si value
,'mass_t' :0.130 # Si value
,'bandgap' :15.0 # high barrier
,'bandgap_alpha' :0
,'bandgap_beta' :0
,'defpot_absolute' :0
,'defpot_uniaxial' :0
}
,'Delta':{
'mass_l' :0.5 # SiO2 value
,'mass_t' :0.5 # SiO2 value
,'bandgap' :15.0 # high barrier
,'bandgap_alpha' :0
,'bandgap_beta' :0
,'defpot_absolute' :0
,'defpot_uniaxial' :0
,'position' :0.85 # Si value
}
}
,'valence_bands':{
'bandoffset' :-5.0 # high barrier
,'HH':{ 'mass' :0.537 } # Si value
,'LH':{ 'mass' :0.153 } # Si value
,'SO':{ 'mass' :0.234 } # Si value
,'defpot_absolute' :0
,'defpot_uniaxial_b' :0 ,'defpot_uniaxial_d' :0
,'delta_SO' :0.044 # Si value
}
,'kp_6_bands':{
'L' :-6.69 ,'M' :-4.62 ,'N' :-8.56 ,'kappa' :-0.42 # Si values
}
,'kp_8_bands':{ # No useful model for indirect ,'bandgap' materials!
'S' :6.41 # inverse effective mass
,'E_P' :0 # decoupled bands
,'B' :0 # This value is zero in group IV semiconductors (inversion symmetry).
,'L' :-6.69 ,'M' :-4.62 ,'N' :-8.56 ,'kappa' :-0.42 # 6-band parameters
}
,'mobility_constant':{
'electrons':{ 'mumax' :142 ,'exponent' :2.5 } # 1/10 constant Si value
,'holes':{ 'mumax' :47 ,'exponent' :2.2 } # 1/10 constant Si value
}
,'mobility_masetti':{
'electrons':{ 'mumax' :142 ,'exponent' :2.5 # 1/10 constant Si value
,'mumin1' :0 ,'mumin2' :0 ,'mu1' :0 # dummy
,'pc' :0 ,'cr' :1e100 ,'cs' :0 # dummy
,'alpha' :1 ,'beta' :1 # dummy
}
,'holes':{ 'mumax' :47 ,'exponent' :2.2 # 1/10 constant Si value
,'mumin1' :0 ,'mumin2' :0 ,'mu1' :0 # dummy
,'pc' :0 ,'cr' :1e100 ,'cs' :0 # dummy
,'alpha' :1 ,'beta' :1 # dummy
}
}
,'mobility_arora':{
'electrons':{ 'mumin' :142 ,'alm' :-2.5 # 1/10 constant Si value, but opposite ,'exponent' sign
,'mud' :0 ,'ald' :0 # dummy
,'n0' :1e20 ,'aln' :1 # dummy
,'a' :1 ,'ala' :1 # dummy
}
,'holes':{ 'mumin' :47 ,'alm' :-2.2 # 1/10 constant Si value, but opposite ,'exponent' sign
,'mud' :0 ,'ald' :0 # dummy
,'n0' :1e20 ,'aln' :0 # dummy
,'a' :1 ,'ala' :0 # dummy
}
}
,'mobility_minimos':{
'electrons':{ 'muL300' :142 ,'muLexpT' :-2.5 # 1/10 constant Si value, but opposite ,'exponent' sign
,'muLImin300' :0 ,'TSwitch' :200 # dummy
,'muLIexpTabove' :0 ,'muLIexpTbelow' :0 # dummy
,'Cref300' :1e100 ,'CrefexpT' :0 # dummy
,'alpha300' :1 ,'alphaexpT' :0 # dummy
}
,'holes':{ 'muL300' :47 ,'muLexpT' :-2.2 # 1/10 constant Si value, but opposite ,'exponent' sign
,'muLImin300' :0 ,'TSwitch' :200 # dummy
,'muLIexpTabove' :0 ,'muLIexpTbelow' :0 # dummy
,'Cref300' :1e100 ,'CrefexpT' :0 # dummy
,'alpha300' :1 ,'alphaexpT' :0 # dummy
}
}
,'recombination':{
'SRH':{ 'tau_n' :4.26e-4 ,'nref_n' :7.1e15 # Si values
,'tau_p' :3.95e-4 ,'nref_p' :7.1e15 # Si values
}
,'Auger':{ 'c_n' :2.8e-31 ,'c_p' :9.9e-31 # Si values
}
}
}
#
######### silicon dioxide #############################################
#######################################################################
# E_gap is 9 eV.
# Conduction band offset SiO2/Si :3.1 eV
# Conduction band offset SiO2/Si :3.2 eV (M. Fischetti, JAP 83, 270 (1998))
# Note: SiO2 is hexagonal (wurtzite) and not cubic (zincblende)!!
#######################################################################
,'SiO2':{
'mat_crys_strc' :'Zincblende'
,'valence' :'IV_IV' # Si value
,'lattice_consts':{
'a' :5.4304 # Si value
,'a_expansion' :1.8138e-5 # Si value
}
,'dielectric_consts':{
'static_a' :3.9 # PhD thesis R. Oberhuber
# 'static_a' :4.34 # www.crystran.co.uk/qutzdata.htm 4.34 (parallel) 4.27 (perpendicular) at 30MHz
,'optical_a' :3.5 # guess
}
,'elastic_consts':{
# 'c11' :87.0 ,'c12' :7.0 ,'c13' :13.0 ,'c33' :18.0 ,'c44' :58.0 # wurtzite, www.crystran.co.uk/qutzdata.htm
'c11' :87.0 ,'c12' :7.0 ,'c44' :58.0
}
,'piezoelectric_consts':{
'e14' :0.000 # Si value
}
,'conduction_bands':{
'Gamma':{
'mass' :0.156 # Si value
,'bandgap' :11.25 # guess (0 K)
,'bandgap_alpha' :0
,'bandgap_beta' :0
,'defpot_absolute' :0
}
,'L':{
'mass_l' :1.420 # Si value
,'mass_t' :0.130 # Si value
,'bandgap' :9.5 # guess (0 K)
,'bandgap_alpha' :0
,'bandgap_beta' :0
,'defpot_absolute' :0
,'defpot_uniaxial' :0
}
,'Delta':{
'mass_l' :0.5 # M. Fischetti, JAP 83, 270 (1998)
,'mass_t' :0.5 # M. Fischetti, JAP 83, 270 (1998)
,'bandgap' :9.0 # (0 K)
,'bandgap_alpha' :0
,'bandgap_beta' :0
,'defpot_absolute' :0
,'defpot_uniaxial' :0
,'position' :0.85 # Si value
}
}
,'valence_bands':{
'bandoffset' :-3.66 # conduction band offset SiO2/Si :3.1 eV
# conduction band offset SiO2/Si :3.2 eV (M. Fischetti, JAP 83, 270 (1998))
,'HH':{ 'mass' :0.537 } # Si value
,'LH':{ 'mass' :0.153 } # Si value
,'SO':{ 'mass' :0.234 } # Si value
,'defpot_absolute' :0
,'defpot_uniaxial_b' :0 ,'defpot_uniaxial_d' :0
,'delta_SO' :0.044 # Si value
}
,'kp_6_bands':{
'L' :-6.69 ,'M' :-4.62 ,'N' :-8.56 ,'kappa' :-0.42 # Si values
}
,'kp_8_bands':{ # No useful model for indirect ,'bandgap' materials!
'S' :6.41 # inverse effective mass
,'E_P' :0 # decoupled bands
,'B' :0 # This value is zero in group IV semiconductors (inversion symmetry).
,'L' :-6.69 ,'M' :-4.62 ,'N' :-8.56 ,'kappa' :-0.42 # 6-band parameters
}
,'mobility_constant':{
'electrons':{ 'mumax' :142 ,'exponent' :2.5 } # 1/10 constant Si value
,'holes':{ 'mumax' :47 ,'exponent' :2.2 } # 1/10 constant Si value
}
,'mobility_masetti':{
'electrons':{ 'mumax' :142 ,'exponent' :2.5 # 1/10 constant Si value
,'mumin1' :0 ,'mumin2' :0 ,'mu1' :0 # dummy
,'pc' :0 ,'cr' :1e100 ,'cs' :0 # dummy
,'alpha' :1 ,'beta' :1 # dummy
}
,'holes':{ 'mumax' :47 ,'exponent' :2.2 # 1/10 constant Si value
,'mumin1' :0 ,'mumin2' :0 ,'mu1' :0 # dummy
,'pc' :0 ,'cr' :1e100 ,'cs' :0 # dummy
,'alpha' :1 ,'beta' :1 # dummy
}
}
,'mobility_arora':{
'electrons':{ 'mumin' :142 ,'alm' :-2.5 # 1/10 constant Si value, but opposite ,'exponent' sign
,'mud' :0 ,'ald' :0 # dummy
,'n0' :1e20 ,'aln' :1 # dummy
,'a' :1 ,'ala' :1 # dummy
}
,'holes':{ 'mumin' :47 ,'alm' :-2.2 # 1/10 constant Si value, but opposite ,'exponent' sign
,'mud' :0 ,'ald' :0 # dummy
,'n0' :1e20 ,'aln' :0 # dummy
,'a' :1 ,'ala' :0 # dummy
}
}
,'mobility_minimos':{
'electrons':{ 'muL300' :142 ,'muLexpT' :-2.5 # 1/10 constant Si value, but opposite ,'exponent' sign
,'muLImin300' :0 ,'TSwitch' :200 # dummy
,'muLIexpTabove' :0 ,'muLIexpTbelow' :0 # dummy
,'Cref300' :1e100 ,'CrefexpT' :0 # dummy
,'alpha300' :1 ,'alphaexpT' :0 # dummy
}
,'holes':{ 'muL300' :47 ,'muLexpT' :-2.2 # 1/10 constant Si value, but opposite ,'exponent' sign
,'muLImin300' :0 ,'TSwitch' :200 # dummy
,'muLIexpTabove' :0 ,'muLIexpTbelow' :0 # dummy
,'Cref300' :1e100 ,'CrefexpT' :0 # dummy
,'alpha300' :1 ,'alphaexpT' :0 # dummy
}
}
,'recombination':{
'SRH':{ 'tau_n' :4.26e-4 ,'nref_n' :7.1e15 # Si values
,'tau_p' :3.95e-4 ,'nref_p' :7.1e15 # Si values
}
,'Auger':{ 'c_n' :2.8e-31 ,'c_p' :9.9e-31 # Si values
}
}
}
#
##########################################################################################
##########################################################################################
# B I N A R I E S -- IV - IV V A L E N C E
##########################################################################################
##########################################################################################
######### diamond ###################################################
,'C':{
'mat_crys_strc' :'Zincblende'
,'valence' :'IV_IV'
,'lattice_consts':{
'a' :3.56683 # (300 K)
,'a_expansion' :0 # ???
}
,'dielectric_consts':{
'static_a' :5.68 # http://www.kobelco.co.jp/showroom/np0802e/np08022e.htm
,'optical_a' :4 # ???
}
,'elastic_consts':{
'c11' :1079.0 ,'c12' :124.0 ,'c44' :578.0 #
# 'c11' :1076.4 ,'c12' :125.2 ,'c44' :577.4 # Landolt-Boernstein, 298 K
}
,'piezoelectric_consts':{
'e14' :0 # Piezoelectricity only occurs in III-V materials but not in group IV.
}
# band gap 5.47 at 300 K (indirect) 5.46-5.6 E(Gamma)=7.3-7.4
,'conduction_bands':{
'Gamma':{
'mass' :1.9
,'bandgap' :5.47 # 300 K
,'bandgap_alpha' :2.33e-4 #
,'bandgap_beta' :1000 #
,'defpot_absolute' :-10.41 # ??? Ge value
}
,'L':{
'mass_l' :1.57 # ??? Ge value
,'mass_t' :0.0807 # ??? Ge value
,'bandgap' :7 # ???
,'bandgap_alpha' :2.33e-4 #
,'bandgap_beta' :1000 #
,'defpot_absolute' :-4.35 # ??? Ge value
,'defpot_uniaxial' :15.13 # ??? Ge value
}
,'Delta':{
'mass_l' :1.40 # 85 K
,'mass_t' :0.36 # 85 K
,'bandgap' :7 # ???
,'bandgap_alpha' :2.33e-4 #
,'bandgap_beta' :1000 #
,'defpot_absolute' :0.14 # ??? Ge value
,'defpot_uniaxial' :9.42 # ??? Ge value
,'position' :0.85 # ??? Ge value 0.85 for DELTA instead of 1.0 for X valley
,'g_l' :0.82 # ??? Ge value
,'g_t' :1.93 # ??? Ge value
}
}
,'valence_bands':{
'bandoffset' :1.09 # ??? Si value
,'HH':{ 'mass' :2.18 } # Landolt-Boernstein, cyclotron resonance at 1.2 K, value along [111]
# ,'HH':{ 'mass' :2.12 } # http://www.ioffe.ru/SVA/NSM/Semicond/Diamond/bandstr.html
,'LH':{ 'mass' :0.70 } # Landolt-Boernstein, cyclotron resonance at 1.2 K, value along [111]
# ,'LH':{ 'mass' :0.7 } # http://www.ioffe.ru/SVA/NSM/Semicond/Diamond/bandstr.html
,'SO':{ 'mass' :1.06 } # http://www.ioffe.ru/SVA/NSM/Semicond/Diamond/bandstr.html, Landolt-Boernstein, cyclotron resonance at 1.2 K, value along [111]
,'defpot_absolute' :-0.35 # ??? Ge value
,'defpot_uniaxial_b' :-2.86 ,'defpot_uniaxial_d' :-5.28 # ??? Ge value
,'delta_SO' :0.006 #
}
,'kp_6_bands':{
# gamma1 :2.54 gamma2 :-0.10 gamma3 :0.63 # M. Willatzen, M. Cardona, N.E. Christensen PRB 50, 18054 (1994)
'L' :-3.140 ,'M' :-3.740 ,'N' :-3.780 #
,'kappa' :-0.63 # P. Lawaetz, PRB 4, 3460 (1971)
}
,'kp_8_bands':{ # No useful model for indirect ,'bandgap' materials!
'S' :1 # ??? inverse effective mass
,'E_P' :49.8 # P. Lawaetz, PRB 4, 3460 (1971)
,'B' :0 # This value is zero in group IV semiconductors (inversion symmetry).
,'L' :-3.140 ,'M' :-3.740 ,'N' :-3.780 # 6-band parameters
,'kappa' :-0.63 # 6-band parameters
}
,'mobility_constant':{
'electrons':{ 'mumax' :3800 ,'exponent' :1.66 } # ??? Ge value
,'holes':{ 'mumax' :1800 ,'exponent' :2.33 } # ??? Ge value
}
}
#
######### silicon #####################################################
,'Si':{
'mat_crys_strc' :'Zincblende'
,'valence' :'IV_IV'
,'lattice_consts':{
'a' :5.4304 # Landolt-Boernstein 298.15 K
,'a_expansion' :1.8138e-5 # Landolt-Boernstein
}
,'dielectric_consts':{
'static_a' :11.7 # Silvaco
# 'static_a' :11.9 # K.W. Boer, Survey of Semiconductor Physics, Vol. 2 (1990)
,'optical_a' :11.85 # Landolt-Boernstein
# ,'optical_a' :13 # Dielectric constant at 10GHz www.crystran.co.uk/sidata.htm
}
,'elastic_consts':{
'c11' :165.77 ,'c12' :63.93 ,'c44' :79.62 # 298 K Landolt-Boernstein
# 'c11' :167.7 ,'c12' :64.98 ,'c44' :80.35 # 77 K A. Dargys, J. Kundrotas: Handbook on Physical Properties of Ge,Si,GaAs and InP
# 'c11' :167 ,'c12' :65 ,'c44' :80 # www.crystran.co.uk/sidata.htm
}
,'piezoelectric_consts':{
'e14' :0 # Piezoelectricity only occurs in III-V materials but not in group IV.
}
,'conduction_bands':{
'Gamma':{
'mass' :0.156
,'bandgap' :3.385 # 0 K
,'bandgap_alpha' :0.4730e-3 # This is ,'a' guess! (DELTA valley value was taken.)
,'bandgap_beta' :636 # This is ,'a' guess! (DELTA valley value was taken.)
,'defpot_absolute' :-10.39 # A. Zunger: a_c :a_v + a_gap :2.05 - 12.44 :-10.39
}
,'L':{
'mass_l' :1.420
,'mass_t' :0.130
,'bandgap' :2.01 # 0 K [J. Weber et al., PRB 40, 5683 (1989)]
,'bandgap_alpha' :0.4730e-3 # This is ,'a' guess! (DELTA valley value was taken.)
,'bandgap_beta' :636 # This is ,'a' guess! (DELTA valley value was taken.)
,'defpot_absolute' :-2.02 # A. Zunger: a_c :a_v + a_gap :2.05 - 4.07 :-2.02
# ,'defpot_absolute' :-0.66 # C. van de Walle et al., PRB 34, 5621 (1986)
,'defpot_uniaxial' :16.14 # C. van de Walle et al., PRB 34, 5621 (1986) - Xi_u(at minimum), theoretical value
}
,'Delta':{
'mass_l' :0.916 # K.W. Boer, Survey of Semiconductor Physics, Vol. 2 (1990)
,'mass_t' :0.190 # K.W. Boer, Survey of Semiconductor Physics, Vol. 2 (1990)
,'bandgap' :1.17 # 0 K: 1.17 eV www.ioffe.rssi.ru/SVA/NSM/Semicond/Si/bandstr.html
# ,'bandgap' :1.12 # 300 K: 1.12 eV www.ioffe.rssi.ru/SVA/NSM/Semicond/Si/bandstr.html
# ,'bandgap_alpha' :0.5367e-3 # R. Hull: Prop. of Cryst. Si
# ,'bandgap_beta' :745.8 # R. Hull: Prop. of Cryst. Si
,'bandgap_alpha' :0.4730e-3 # S.M. Sze (1981) and DESSIS
,'bandgap_beta' :636 # S.M. Sze (1981) and DESSIS
,'defpot_absolute' :3.40 # A. Zunger: a_c :a_v + a_gap :2.05 + 1.35 :3.40
# ,'defpot_absolute' :3.3 # experimental value of Cargill et al., PRL 61, 1748 (1988)
# ,'defpot_absolute' :4.18 # C. van de Walle et al., PRB 34, 5621 (1986)
,'defpot_uniaxial' :9.16 # C. van de Walle et al., PRB 34, 5621 (1986) - Xi_u(at minimum), theoretical value
# ,'defpot_uniaxial' :8.6 # 8.6+-0.4 is experimental value, Laude et al., PRB 3, 2623 (1971)
,'position' :0.85 # 0.85 for DELTA instead of 1.0 for X valley
,'g_l' :2.00232 # C. Tahan et al., PRB 71, 075315 (2005)
,'g_t' :2.00232 # C. Tahan et al., PRB 71, 075315 (2005)
}
}
,'valence_bands':{
'bandoffset' :1.090 # take Qteish value of -6.93 and shift it by 8.02 to align it with Zunger's average ,'valence' band energy (van der Walle model)
,'HH':{ 'mass' :0.537 } # K.W. Boer, Survey of Semiconductor Physics, Vol. 2 (1990)
,'LH':{ 'mass' :0.153 } # K.W. Boer, Survey of Semiconductor Physics, Vol. 2 (1990)
,'SO':{ 'mass' :0.234 } # K.W. Boer, Survey of Semiconductor Physics, Vol. 2 (1990)
,'defpot_absolute' : 2.05 # A. Zunger: a_v
# ,'defpot_absolute' : 2.46 # C. van de Walle, PRB 39, 1871 (1989), theoretical value
# ,'defpot_absolute' : 1.80 # calculated by van de Walle from experimental values of Laude et al. PRB 3, 2623 (1971) and Bardeen et al. PR 80, 72 (1950)
# ,'defpot_uniaxial_b' :-2.35 ,'defpot_uniaxial_d' :-5.32 # C. van de Walle et al., PRB 34, 5621 (1986), theoretical value
,'defpot_uniaxial_b' :-2.10 ,'defpot_uniaxial_d' :-4.85 # Laude et al., PRB 3, 2623 (1971), experimental value (-2.10+-0.10, -4.85+-0.15)
,'delta_SO' :0.044
}
,'kp_6_bands':{
# gamma1 : gamma2 : gamma3 :
'L' :-6.69 ,'M' :-4.62 ,'N' :-8.56 # M. Rieger, P. Vogl, PRB 48, 14276 (1993) - theoretical value
# 'L' :-6.64 ,'M' :-4.60 ,'N' :-8.68 # M. Rieger, P. Vogl, PRB 48, 14276 (1993) - calculated from experimental Luttinger parameters of O. Madelung (Landolt-Boernstein)
# ,'kappa' :-0.26 # P. Lawaetz, PRB 4, 3460 (1971)
,'kappa' :-0.42 # Landolt-Börnstein
}
,'kp_8_bands':{ # No useful model for indirect ,'bandgap' materials!
'S' :6.41 # inverse effective mass
,'E_P' :0 # decoupled bands
,'B' :0 # This value is zero in group IV semiconductors (inversion symmetry).
,'L' :-6.69 ,'M' :-4.62 ,'N' :-8.56 # 6-band parameters
,'kappa' :-0.42 # 6-band parameter
}
,'mobility_constant':{
'electrons':{ 'mumax' :1417.0 ,'exponent' :2.5 } # DESSIS
# 'electrons':{ 'mumax' :1430 ,'exponent' :2 } # PhD thesis V. Palankovski but opposite sign for ,'exponent'
,'holes':{ 'mumax' :470.5 ,'exponent' :2.2 } # DESSIS
# ,'holes':{ 'mumax' :460 ,'exponent' :2.18 } # PhD thesis V. Palankovski but opposite sign for ,'exponent'
}
,'mobility_masetti':{
'electrons':{ 'mumax' :1417.0 ,'exponent' :2.5 # DESSIS (same as ,'mobility_constant':{})
,'mumin1' :52.2 ,'mumin2' :52.2 ,'mu1' :43.4 # DESSIS
,'pc' :0 ,'cr' :9.68e16 ,'cs' :3.34e20 # DESSIS
,'alpha' :0.680 ,'beta' :2.0 # DESSIS
}
,'holes':{ 'mumax' :470.5 ,'exponent' :2.2 # DESSIS (same as ,'mobility_constant':{})
,'mumin1' :44.9 ,'mumin2' :0 ,'mu1' :29.0 # DESSIS
,'pc' :9.23e16 ,'cr' :2.23e17 ,'cs' :6.10e20 # DESSIS
,'alpha' :0.719 ,'beta' :2.0 # DESSIS
}
}
,'mobility_arora':{
'electrons':{ 'mumin' :88 ,'alm' :-0.57 # DESSIS
,'mud' :1252 ,'ald' :-2.33 # DESSIS
,'n0' :1.25e17 ,'aln' : 2.4 # DESSIS
,'a' :0.88 ,'ala' :-0.146 # DESSIS
}
,'holes':{ 'mumin' :54.3 ,'alm' :-0.57 # DESSIS
,'mud' :407 ,'ald' :-2.23 # DESSIS
,'n0' :2.35e17 ,'aln' : 2.4 # DESSIS
,'a' :0.88 ,'ala' :-0.146 # DESSIS
}
}
,'mobility_minimos':{
'electrons':{ 'muL300' :1430 ,'muLexpT' :-2 # PhD thesis V. Palankovski (same as ,'mobility_constant':{} but opposite sign for ,'exponent')
,'muLImin300' :80 ,'TSwitch' :200 # PhD thesis V. Palankovski
,'muLIexpTabove' :-0.45 ,'muLIexpTbelow' :-0.15 # PhD thesis V. Palankovski
,'Cref300' :1.12e17 ,'CrefexpT' :3.2 # PhD thesis V. Palankovski
,'alpha300' :0.72 ,'alphaexpT' :0.065 # PhD thesis V. Palankovski
}
,'holes':{ 'muL300' :460 ,'muLexpT' :-2.18 # PhD thesis V. Palankovski (same as ,'mobility_constant':{} but opposite sign for ,'exponent')
,'muLImin300' :45 ,'TSwitch' :200 # PhD thesis V. Palankovski
,'muLIexpTabove' :-0.45 ,'muLIexpTbelow' :-0.15 # PhD thesis V. Palankovski
,'Cref300' :2.23e17 ,'CrefexpT' :3.2 # PhD thesis V. Palankovski
,'alpha300' :0.72 ,'alphaexpT' :0.065 # PhD thesis V. Palankovski
}
}
,'recombination':{
'SRH':{ 'tau_n' :4.26e-4 ,'nref_n' :7.1e15 # SIMBA
,'tau_p' :3.95e-4 ,'nref_p' :7.1e15 # SIMBA
}
,'Auger':{ 'c_n' :2.8e-31 ,'c_p' :9.9e-31 # SIMBA
}
}
}
#
######### germanium ###################################################
,'Ge':{
'mat_crys_strc' :'Zincblende'
,'valence' :'IV_IV'
,'lattice_consts':{
'a' :5.6579 # Landolt-Boernstein
,'a_expansion' :5.8e-5 # [1/K?] ? S.M. Sze, Physics of Semiconductor Devices (1981)
}
,'dielectric_consts':{
'static_a' :16.2 # Landolt-Boernstein
# 'static_a' :16.6 # at 9.37GHz at 300K www.crystran.co.uk/germdata.htm
,'optical_a' :10.10 # reference? GaAs value?
}
,'elastic_consts':{
'c11' :128.53 ,'c12' :48.26 ,'c44' :66.80 # Landolt-Boernstein
# 'c11' :129 ,'c12' :48.3 ,'c44' :67.1 # www.crystran.co.uk/germdata.htm
}
,'piezoelectric_consts':{
'e14' :0 # Piezoelectricity only occurs in III-V materials but not in group IV.
}
,'conduction_bands':{
'Gamma':{
'mass' :0.038
# ,'bandgap' :0.80 # 300 K (F. Schaeffler, Semicond. Sci. Technol. 12, 1515 (1997))
,'bandgap' :0.9 # 0 K (guess for 0 K, any reference available?)
,'bandgap_alpha' :0.4774e-3 # This is ,'a' guess! (L valley value was taken.)
,'bandgap_beta' :235 # This is ,'a' guess! (L valley value was taken.)
,'defpot_absolute' :-10.41 # A. Zunger: a_c :a_v + a_gap :-0.35 - 10.06 :-10.41
}
,'L':{
'mass_l' :1.57
,'mass_t' :0.0807
,'bandgap' :0.74 # 0 K [4.2 K, F. Schaeffler, Semicond. Sci. Technol. 12 (1997)]
# ,'bandgap' :0.664 # 300 K, H. Grahn, Semiconductor Physics
,'bandgap_alpha' :0.4774e-3 # S.M. Sze, Physics of Semiconductor Devices (1981)
,'bandgap_beta' :235 # S.M. Sze, Physics of Semiconductor Devices (1981)
,'defpot_absolute' :-4.35 # A. Zunger: a_c :a_v + a_gap :-0.35 - 4.00 :-4.35
# ,'defpot_absolute' :-1.54 # C. van de Walle et al., PRB 34, 5621 (1986)
,'defpot_uniaxial' :15.13 # C. van de Walle et al., PRB 34, 5621 (1986)
# ,'defpot_uniaxial' :10.4 # M. Fischetti
}
,'Delta':{
'mass_l' :1.350
,'mass_t' :0.290
# ,'bandgap' :1.094 # 0 K
,'bandgap' :0.931 # 4.2 K, J. Weber et al., PRB 40, 5683 (1989) (X or DELTA?)
# ,'bandgap' :1.254 # 300 K
,'bandgap_alpha' :0.4774e-3 # This is ,'a' guess! (L valley value was taken.)
,'bandgap_beta' :235 # This is ,'a' guess! (L valley value was taken.)
,'defpot_absolute' :0.14 # A. Zunger: a_c :a_v + a_gap :-0.35 + 0.49 :0.14
# ,'defpot_absolute' :2.55 # C. van de Walle et al., PRB 34, 5621 (1986)
,'defpot_uniaxial' :9.42 # C. van de Walle et al., PRB 34, 5621 (1986)
# ,'defpot_uniaxial' :9.75 # M. Fischetti
,'position' :0.85 # 0.85 for DELTA instead of 1.0 for X valley
,'g_l' :0.82 # F.A. Baron et al., PRB 68, 195306 (2003)
,'g_t' :1.93 # F.A. Baron et al., PRB 68, 195306 (2003)
}
}
,'valence_bands':{
'bandoffset' :1.67 # see comments at beginning of Si database entry
# 'bandoffset' :1.830 # take Qteish value of -6.19 and shift it by 8.02 to align it with A. Zunger's average ,'valence' band energy (van der Walle model)
# ,'HH':{ 'mass' :0.316 } # (Reference?)
# ,'LH':{ 'mass' :0.0424 } # (Reference?)
# ,'SO':{ 'mass' :0.095 } # (Reference?)
,'HH':{ 'mass' :0.33 } # http://www.ioffe.ru/SVA/NSM/Semicond/Ge/bandstr.html
,'LH':{ 'mass' :0.043 } # http://www.ioffe.ru/SVA/NSM/Semicond/Ge/bandstr.html
,'SO':{ 'mass' :0.084 } # http://www.ioffe.ru/SVA/NSM/Semicond/Ge/bandstr.html
,'defpot_absolute' :-0.35 # A. Zunger: a_v
# ,'defpot_absolute' : 1.24 # C. van de Walle, PRB 39, 1871 (1989), theoretical value
# ,'defpot_uniaxial_b' :-2.55 ,'defpot_uniaxial_d' :-5.5 # C. van de Walle et al., PRB 34, 5621 (1986), theoretical value
,'defpot_uniaxial_b' :-2.86 ,'defpot_uniaxial_d' :-5.28 # M. Chandrasekhar et al., PRB 15, 2127 (1977), experimental value (-2.86+-0.15,-5.28+-0.50)
,'delta_SO' :0.30 # M. Cardona et al. in Landolt-Boernstein
}
,'kp_6_bands':{
# gamma1 :13.38 gamma2 :4.24 gamma3 :5.69 # J.C. Hensel, K. Suzuki PRB 9, 4219 (1974)
'L' :-31.34 ,'M' :-5.90 ,'N' :-34.14 # M. Rieger Diploma thesis - experimental value, calculated from experimental Luttinger parameters of J.C. Hensel, K. Suzuki PRB 9, 4219 (1974)
# 'L' :-21.65 ,'M' :-5.02 ,'N' :-23.48 # M. Rieger, P. Vogl, PRB 48, 14276 (1993) - theoretical value
,'kappa' :3.41 # P. Lawaetz, PRB 4, 3460 (1971) + Landolt-Börnstein
}
,'kp_8_bands':{ # No useful model for indirect ,'bandgap' materials!
'S' :26.32 # inverse effective mass
,'E_P' :0 # decoupled bands
,'B' :0 # This value is zero in group IV semiconductors (inversion symmetry).
,'L' :-31.34 ,'M' :-5.90 ,'N' :-34.14 # 6-band parameters
,'kappa' :3.41 # 6-band parameter
}
,'mobility_constant':{
'electrons':{ 'mumax' :3800 ,'exponent' :1.66 } # PhD thesis V. Palankovski but opposite sign for ,'exponent'
,'holes':{ 'mumax' :1800 ,'exponent' :2.33 } # PhD thesis V. Palankovski but opposite sign for ,'exponent'
}
,'mobility_minimos':{
'electrons':{ 'muL300' :3800 ,'muLexpT' :-1.66 # PhD thesis V. Palankovski (same as ,'mobility_constant':{} but opposite sign for ,'exponent')
,'muLImin300' :850 ,'TSwitch' :200 # PhD thesis V. Palankovski
,'muLIexpTabove' :0 ,'muLIexpTbelow' :0 # PhD thesis V. Palankovski
,'Cref300' :2.6e17 ,'CrefexpT' :0 # PhD thesis V. Palankovski
,'alpha300' :0.56 ,'alphaexpT' :0 # PhD thesis V. Palankovski
}
,'holes':{ 'muL300' :1800 ,'muLexpT' :-2.33 # PhD thesis V. Palankovski (same as ,'mobility_constant':{} but opposite sign for ,'exponent')
,'muLImin300' :300 ,'TSwitch' :200 # PhD thesis V. Palankovski
,'muLIexpTabove' :0 ,'muLIexpTbelow' :0 # PhD thesis V. Palankovski
,'Cref300' :1.0e17 ,'CrefexpT' :0 # PhD thesis V. Palankovski
,'alpha300' :1.0 ,'alphaexpT' :0 # PhD thesis V. Palankovski
}
}
,'recombination':{
'SRH':{ 'tau_n' :4.26e-4 ,'nref_n' :7.1e15 # SIMBA
,'tau_p' :3.95e-4 ,'nref_p' :7.1e15 # SIMBA
}
,'Auger':{ 'c_n' :1.0e-31 ,'c_p' :1.0e-31 # SIMBA
}
}
}
#
##########################################################################################
##########################################################################################
# B I N A R I E S -- III - V V A L E N C E
##########################################################################################
##########################################################################################
######### gallium arsenide ############################################
,'GaAs':{
'mat_crys_strc' :'Zincblende'
,'valence' :'III_V'
,'lattice_consts':{
'a' :5.65325 # Vurgaftman1 (300 K)
,'a_expansion' :3.88e-5 # Vurgaftman1
}
,'dielectric_consts':{
'static_a' :12.93
,'optical_a' :10.10
}
,'elastic_consts':{
'c11' :122.1 ,'c12' :56.6 ,'c44' :60.0 # Vurgaftman1
}
,'piezoelectric_consts':{
# 'e14' :-0.175 # calculated by S. Gironcoli et al., PRL 62(24), 2853 (1989)
'e14' :-0.160 # experimental value S. Gironcoli et al., PRL 62(24), 2853 (1989)
}
,'conduction_bands':{
'Gamma':{
'mass' :0.067 # Vurgaftman1
,'bandgap' :1.519 # Vurgaftman1 (0 K)
,'bandgap_alpha' :0.5405e-3 # Vurgaftman1
,'bandgap_beta' :204 # Vurgaftman1
,'defpot_absolute' :-9.36 # A. Zunger: a_c :a_v + a_gap :-1.21 - 8.15 :-9.36
# ,'defpot_absolute' :-7.17 # Vurgaftman1
# ,'g' :-0.44 # 4 K, M. Oestreich et al., PRB 53, 7911 (1996)
,'g' :-0.30 # 280 K, M. Oestreich et al., PRB 53, 7911 (1996)
}
,'L':{
'mass_l' :1.9 # Vurgaftman1
,'mass_t' :0.0754 # Vurgaftman1
,'bandgap' :1.815 # Vurgaftman1 (0 K)
,'bandgap_alpha' :0.605e-3 # Vurgaftman1
,'bandgap_beta' :204 # Vurgaftman1
,'defpot_absolute' :-4.91 # A. Zunger: a_c :a_v + a_gap :-1.21 - 3.70 :-4.91
,'defpot_uniaxial' :14.26 # C. van de Walle
}
,'X':{
'mass_l' :1.3 # Vurgaftman1
,'mass_t' :0.23 # Vurgaftman1
,'bandgap' :1.981 # Vurgaftman1 (0 K)
,'bandgap_alpha' :0.460e-3 # Vurgaftman1
,'bandgap_beta' :204 # Vurgaftman1
,'defpot_absolute' :-0.16 # A. Zunger: a_c :a_v + a_gap :-1.21 + 1.05 :-0.16
,'defpot_uniaxial' :8.61 # C. van de Walle
}
}
,'valence_bands':{
'bandoffset' :1.346 # A. Zunger
,'HH':{ 'mass' :0.51 ,'g' :-7.86 } # m_hh :http://www.ioffe.ru/SVA/NSM/Semicond/GaAs/bandstr.html
,'LH':{ 'mass' :0.082 ,'g' :-2.62 } # m_lh :http://www.ioffe.ru/SVA/NSM/Semicond/GaAs/bandstr.html
# ,'SO':{ 'mass' :0.15 } # m_so :http://www.ioffe.ru/SVA/NSM/Semicond/GaAs/bandstr.html
,'SO':{ 'mass' :0.172 } # Vurgaftman1
,'defpot_absolute' :-1.21 # A. Zunger: a_v
# ,'defpot_absolute' : 1.16 # Vurgaftman1 - Note that Vurgaftman1 has different sign convention. => -1.16
,'defpot_uniaxial_b' :-2.0 ,'defpot_uniaxial_d' :-4.8
,'delta_SO' :0.341 # Vurgaftman1
}
,'kp_6_bands':{
# gamma1 :6.98 gamma2 :2.06 gamma3 :2.93 # Vurgaftman1
'L' :-16.22 ,'M' : -3.86 ,'N' :-17.58
,'kappa' :1.2 # Kiselev, PRB 64, 125303 (2001)
# ,'kappa' :1.72 # P. Lawaetz, PRB 4, 3460 (1971)
}
,'kp_8_bands':{ # ,'bandgap'(Gamma) :1.519
'S' :-2.88 # S :1 + 2F :1 + 2 (-1.94) :-2.88 (Vurgaftman1)
,'E_P' :28.8 # Vurgaftman1
,'B' : 0
,'L' : 1.420 ,'M' :-3.86 ,'N' : 0.056
,'kappa' :-1.74 # Kiselev
}
,'mobility_constant':{
'electrons':{ 'mumax' :8500 ,'exponent' :2.2 } # PhD thesis V. Palankovski but opposite sign for ,'exponent'
,'holes':{ 'mumax' :800 ,'exponent' :0.9 } # PhD thesis V. Palankovski but opposite sign for ,'exponent'
}
,'mobility_minimos':{
'electrons':{ 'muL300' :8500 ,'muLexpT' :-2.2 # PhD thesis V. Palankovski (same as ,'mobility_constant':{} but opposite sign for ,'exponent')
,'muLImin300' :800 ,'muLIexpTabove' :-0.9 # PhD thesis V. Palankovski
,'muLIexpTbelow' :-0.9 # PhD thesis V. Palankovski
,'TSwitch' :200 # PhD thesis V. Palankovski
,'Cref300' :1.0e17 ,'CrefexpT' :6.2 # PhD thesis V. Palankovski
,'alpha300' :0.5 ,'alphaexpT' :0 # PhD thesis V. Palankovski
}
,'holes':{ 'muL300' :800 ,'muLexpT' :-0.9 # PhD thesis V. Palankovski (same as ,'mobility_constant':{} but opposite sign for ,'exponent')
,'muLImin300' :40 ,'muLIexpTabove' :0 # PhD thesis V. Palankovski
,'muLIexpTbelow' :0 # PhD thesis V. Palankovski
,'TSwitch' :200 # PhD thesis V. Palankovski
,'Cref300' :1.0e17 ,'CrefexpT' :0.5 # PhD thesis V. Palankovski
,'alpha300' :1.0 ,'alphaexpT' :0 # PhD thesis V. Palankovski
}
}
,'recombination':{
'SRH':{ 'tau_n' :1.0e-9 ,'nref_n' :1.0e19 # SIMBA
,'tau_p' :1.0e-9 ,'nref_p' :1.0e18 # SIMBA
}
# ,'Auger':{ 'c_n' :1.0e-31 ,'c_p' :1.0e-31 # SIMBA
,'Auger':{ 'c_n' :1.0e-30 ,'c_p' :1.0e-30 # 300 K, http://www.ioffe.ru/SVA/NSM/Semicond/GaAs/electric.html#Recombination
}
# ,'radiative':{ 'c' :2.0e-10 # DESSIS
,'radiative':{ 'c' :7.2e-10 # Ioffe, 300 K, V. P. Varshni, Phys. Status Solidi 19, 459 (1967); 20, 9 (1967), http://www.ioffe.ru/SVA/NSM/Semicond/GaAs/electric.html#Recombination
}
}
}
#
######### aluminum arsenide ###########################################
,'AlAs':{
'mat_crys_strc' :'Zincblende'
,'valence' :'III_V'
,'lattice_consts':{
'a' :5.6611 # Vurgaftman1 (300 K)
,'a_expansion' :2.90e-5 # Vurgaftman1
}
,'dielectric_consts':{
'static_a' :10.064 # Landolt-Boernstein
,'optical_a' :8.162 # Landolt-Boernstein
}
,'elastic_consts':{
'c11' :125.0 ,'c12' :53.4 ,'c44' :54.2 # Vurgaftman1
}
,'piezoelectric_consts':{
# 'e14' :-0.22 # guess from ,'a' picture http://nina.ecse.rpi.edu/shur/Tutorial/GaNtutorial1/sld036.htm
'e14' :-0.015 # calculated by S. Gironcoli et al., PRL 62(24), 2853 (1989)
}
,'conduction_bands':{
'Gamma':{
'mass' :0.15 # Vurgaftman1
,'bandgap' :3.099 # Vurgaftman1 (0 K)
,'bandgap_alpha' :0.885e-3 # Vurgaftman1
,'bandgap_beta' :530 # Vurgaftman1
,'defpot_absolute' :-7.40 # A. Zunger: a_c :a_v + a_gap :1.53 - 8.93 :-7.40
# ,'defpot_absolute' :-5.64 # Vurgaftman1
,'g' :1.52 # J.-M. Jancu, R. Scholz, PRB 72, 193201 (2005)
}
,'L':{
'mass_l' :1.32 # Vurgaftman1
,'mass_t' :0.15 # Vurgaftman1
,'bandgap' :2.46 # Vurgaftman1 (0 K)
,'bandgap_alpha' :0.605e-3 # Vurgaftman1
,'bandgap_beta' :204 # Vurgaftman1
,'defpot_absolute' :-3.07 # A. Zunger: a_c :a_v + a_gap :1.53 - 4.60 :-3.07
,'defpot_uniaxial' :11.35 # InAs value !!!
}
,'X':{
'mass_l' :0.97 # Vurgaftman1
,'mass_t' :0.22 # Vurgaftman1
,'bandgap' :2.24 # Vurgaftman1 (0 K)
,'bandgap_alpha' :0.70e-3 # Vurgaftman1
,'bandgap_beta' :530 # Vurgaftman1
,'defpot_absolute' :2.54 # A. Zunger: a_c :a_v + a_gap :1.53 + 1.01 :2.54
,'defpot_uniaxial' :6.11 # Munoz
,'g_l' :1.9 # J.D. Caldwell et al., PRB 72, 115339 (2005)
,'g_t' :1.9 # J.D. Caldwell et al., PRB 72, 115339 (2005)
}
}
,'valence_bands':{
'bandoffset' :0.857 # A. Zunger
,'HH':{ 'mass' :0.5 } # Landolt-Boernstein
,'LH':{ 'mass' :0.26 } # Landolt-Boernstein
,'SO':{ 'mass' :0.28 } # Vurgaftman1
,'defpot_absolute' :1.53 # A. Zunger: a_v
# ,'defpot_absolute' :2.47 # Vurgaftman1 - Note that Vurgaftman1 has different sign convention. => -2.47
,'defpot_uniaxial_b' :-2.3 ,'defpot_uniaxial_d' :-3.4 # Vurgaftman1
,'delta_SO' :0.28 # Vurgaftman1
}
,'kp_6_bands':{
# gamma1 :3.76 gamma2 :0.82 gamma3 :1.42 # Vurgaftman1
'L' :-8.04 ,'M' :-3.12 ,'N' :-8.52
,'kappa' :0.12 # P. Lawaetz, PRB 4, 3460 (1971)
}
,'kp_8_bands':{ # ,'bandgap'(Gamma) :3.099
'S' : 0.04 # S :1 + 2F :1 + 2 (-0.48) :0.04 (Vurgaftman1)
,'E_P' :21.1 # Vurgaftman1
,'B' : 0
,'L' :-1.430 ,'M' :-3.12 ,'N' :-1.910
,'kappa' :-0.982
}
,'mobility_constant':{
'electrons':{ 'mumax' :410 ,'exponent' :2.1 } # PhD thesis V. Palankovski but opposite sign for ,'exponent'
,'holes':{ 'mumax' :130 ,'exponent' :2.2 } # PhD thesis V. Palankovski but opposite sign for ,'exponent'
}
,'mobility_minimos':{
'electrons':{ 'muL300' :410 ,'muLexpT' :-2.1 # PhD thesis V. Palankovski (same as ,'mobility_constant':{} but opposite sign for ,'exponent')
,'muLImin300' :10 ,'muLIexpTabove' :0 # PhD thesis V. Palankovski
,'muLIexpTbelow' :0 # PhD thesis V. Palankovski
,'TSwitch' :200 # PhD thesis V. Palankovski
,'Cref300' :1.0e17 ,'CrefexpT' :0 # PhD thesis V. Palankovski
,'alpha300' :0.5 ,'alphaexpT' :0 # PhD thesis V. Palankovski
}
,'holes':{ 'muL300' :130 ,'muLexpT' :-2.2 # PhD thesis V. Palankovski (same as ,'mobility_constant':{} but opposite sign for ,'exponent')
,'muLImin300' :5 ,'muLIexpTabove' :0 # PhD thesis V. Palankovski
,'muLIexpTbelow' :0 # PhD thesis V. Palankovski
,'TSwitch' :200 # PhD thesis V. Palankovski
,'Cref300' :2.9e17 ,'CrefexpT' :0.5 # PhD thesis V. Palankovski
,'alpha300' :1.0 ,'alphaexpT' :0 # PhD thesis V. Palankovski
}
}
,'recombination':{
'SRH':{ 'tau_n' :1.0e-9 ,'nref_n' :1.0e19 # SIMBA
,'tau_p' :1.0e-9 ,'nref_p' :1.0e18 # SIMBA
}
,'Auger':{ 'c_n' :0 ,'c_p' :0 # SIMBA
}
,'radiative':{ 'c' :0 # ?
}
}
}
#
######### indium arsenide #############################################
,'InAs':{
'mat_crys_strc' :'Zincblende'
,'valence' :'III_V'
,'lattice_consts':{
'a' :6.0583 # Vurgaftman1 (300 K)
,'a_expansion' :2.74e-5 # Vurgaftman1
}
,'dielectric_consts':{
'static_a' :15.15 # Landolt-Boernstein epsilon(0)
,'optical_a' :12.25 # Landolt-Boernstein epsilon(infinity)
}
,'elastic_consts':{
'c11' :83.29 ,'c12' :45.26 ,'c44' :39.59 # Vurgaftman1
}
,'piezoelectric_consts':{
# 'e14' :-0.035 # calculated by S. Gironcoli et al., PRL 62(24), 2853 (1989)
'e14' :-0.044 # experimental value S. Gironcoli et al., PRL 62(24), 2853 (1989)
# 'e14' :-0.0459 # Landolt-Boernstein
}
,'conduction_bands':{
'Gamma':{
'mass' :0.026 # Vurgaftman1
,'bandgap' :0.417 # Vurgaftman1 (0 K)
,'bandgap_alpha' :0.276e-3 # Vurgaftman1
,'bandgap_beta' :93 # Vurgaftman1
# ,'defpot_absolute' :-5.08 # Vurgaftman1
,'defpot_absolute' :-6.66 # A. Zunger: a_c :a_v + a_gap :-1.00 - 5.66 :-6.66
# ,'g' :-15.6 # PhD thesis S. Hackenbuchner, p. 104
,'g' :-14.9 # J.-M. Jancu, R. Scholz, PRB 72, 193201 (2005)
}
,'L':{
'mass_l' :0.64 # Vurgaftman1
,'mass_t' :0.05 # Vurgaftman1
,'bandgap' :1.133 # Vurgaftman1 (0 K)
,'bandgap_alpha' :0.276e-3 # Vurgaftman1
,'bandgap_beta' :93 # Vurgaftman1
,'defpot_absolute' :-3.89 # A. Zunger: a_c :a_v + a_gap :-1.00 - 2.89 :-3.89
,'defpot_uniaxial' :11.35 # C. van de Walle
}
,'X':{
'mass_l' :1.13 # Vurgaftman1
,'mass_t' :0.16 # Vurgaftman1
,'bandgap' :1.433 # Vurgaftman1 (0 K)
,'bandgap_alpha' :0.276e-3 # Vurgaftman1
,'bandgap_beta' :93 # Vurgaftman1
,'defpot_absolute' :-0.08 # A. Zunger: a_c :a_v + a_gap :-1.00 + 0.92 :-0.08