NOTES:- The following advanced k.p parameter settings were used in the nextnano simulations:

use_Luttinger_parameters = no
from_6band_parameters    = no
approximate_kappa        = no
evaluate_S               = no
rescale_S_to             = not specified

-----------------------------------------------------------------------------------------------



MATERIAL PARAMETERS

######### gallium arsenide ############################################
binary_zb {
    name    = GaAs
    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)
       }
          }

    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_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
    }
}
<>

######### indium arsenide #############################################
binary_zb {
    name    = InAs
    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)
       }     
    }

    valence_bands{
        bandoffset        = 1.390                              # A. Zunger
        
        HH{ mass          = 0.41  g = -45.2 }                  # http://www.ioffe.ru/SVA/NSM/Semicond/InAs/bandstr.html
        LH{ mass          = 0.026 g = -15.1 }                  # Yu, Cardona, Fundamentals of Semiconductors, p. 70, http://www.ioffe.ru/SVA/NSM/Semicond/InAs/bandstr.html
      # LH{ mass          = 0.025 }                            # Landolt-Boernstein
      # SO{ mass          = 0.016 }                            # http://www.ioffe.ru/SVA/NSM/Semicond/InAs/bandstr.html
        SO{ mass          = 0.014 }                            # Vurgaftman1
        
        defpot_absolute   = -1.00                              # A. Zunger: a_v
      # defpot_absolute   =  1.00                              # Vurgaftman1 - Note that Vurgaftman1 has different sign convention. => -1.00
        defpot_uniaxial_b = -1.8   defpot_uniaxial_d = -3.6    # Vurgaftman1 - N.E. Christensen et al., PRB 36 (2), 1032 (1987) suggest to revise experimental value of d=-3.6.
       
        delta_SO          = 0.39                               # Vurgaftman1
       
    }                    
 
    kp_8_bands{                                                # bandgap(Gamma) = 0.417
        S =  -4.80                                             # S = 1 + 2F = 1 + 2 (-2.90) = -4.80 (Vurgaftman1)
        E_P = 21.5                                             # Vurgaftman1
        B =   0                   
        L = -15.695   M = -4.0   N = -15.895
        kappa = 1.129               
    }
}
<>

######### indium antimonide ###########################################
binary_zb {
    name    = InSb
    valence = III_V    
   
    lattice_consts{
        a           = 6.4794                                   # Vurgaftman1 (300 K)
        a_expansion = 3.48e-5                                  # Vurgaftman1
    }
    
    dielectric_consts{
        static_a  = 17.5                                       # Landolt-Boernstein epsilon(0)
        optical_a = 15.68                                      # Landolt-Boernstein epsilon(infinity)
    }

    elastic_consts{
        c11 = 68.47   c12 = 37.35   c44 = 31.11                # Vurgaftman1
    }                    
                                             
    piezoelectric_consts{
        e14 = -0.076                                           # calculated by      S. Gironcoli et al., PRL 62(24), 2853 (1989)
      # e14 = -0.069                                           # experimental value S. Gironcoli et al., PRL 62(24), 2853 (1989)
      # e14 = -0.0717                                          # Landolt-Boernstein
    }                                                
   
    conduction_bands{
       Gamma{ 
          mass                  = 0.0135                       # Vurgaftman1
          bandgap               = 0.235                        # Vurgaftman1 (0 K)
          bandgap_alpha         = 0.32e-3                      # Vurgaftman1
          bandgap_beta          = 170                          # Vurgaftman1
        # defpot_absolute       = -6.94                        # Vurgaftman1
          defpot_absolute       = -6.04                        # Qteish / A. Zunger: a_c = a_v + a_gap = 0.31 - 6.35 = -6.04
        #  g                     = -50                          # R.A. Isaacson: Phys. Rev. 169, 312 (1968)
          g                     = -51.6                        # J.-M. Jancu, R. Scholz, PRB 72, 193201 (2005)
       }      
    }

    valence_bands{
        bandoffset        = 1.750                              # A. Zunger
        
        HH{ mass          = 0.405  }                           # Landolt-Boernstein (m_p,h)
        LH{ mass          = 0.0162 }                           # Landolt-Boernstein (m_p,l)
        SO{ mass          = 0.11   }                           # Vurgaftman1

      # HH{ mass          = 0.43   }                           # http://www.ioffe.ru/SVA/NSM/Semicond/InSb/bandstr.html
      # LH{ mass          = 0.015  }                           # http://www.ioffe.ru/SVA/NSM/Semicond/InSb/bandstr.html
      # SO{ mass          = 0.19   }                           # http://www.ioffe.ru/SVA/NSM/Semicond/InSb/bandstr.html
        
        defpot_absolute   =  0.31                              # Qteish value, no Zunger value available: a_v
      # defpot_absolute   =  0.36                              # Vurgaftman1 - Note that Vurgaftman1 has different sign convention. => -0.36
        defpot_uniaxial_b = -2.0   defpot_uniaxial_d = -4.7    # Vurgaftman1
       
        delta_SO          = 0.81                               # Vurgaftman1
       
    }
                    
 
    kp_8_bands{                                                # bandgap(Gamma) = 0.235
        S =   0.54                                             # S = 1 + 2F = 1 + 2 (-0.23) = -0.54 (Vurgaftman1)
        E_P = 23.3                                             # Vurgaftman1
        B =   0                   
        L = -51.661   M = -4.8   N = -52.861   
        kappa = 7.91            
    }
    
    }
<>

######### gallium antimonide ##########################################
binary_zb {
    name    = GaSb
    valence = III_V    
   
    lattice_consts{
        a           = 6.0959                                   # Vurgaftman1 (300 K)
        a_expansion = 4.72e-5                                  # Vurgaftman1
    }
    
    dielectric_consts{
        static_a  = 15.69                                      # Landolt-Boernstein epsilon(0)
        optical_a = 14.44                                      # Landolt-Boernstein epsilon(infinity)
    }

    elastic_consts{
        c11 = 88.42   c12 = 40.26   c44 = 43.22                 # Vurgaftman1
    }                    
                                             
    piezoelectric_consts{
        e14 = -0.172                                           # calculated by      S. Gironcoli et al., PRL 62(24), 2853 (1989)
      # e14 = -0.168                                           # experimental value S. Gironcoli et al., PRL 62(24), 2853 (1989)
      # e14 = -0.126                                           # Landolt-Boernstein
    }                                                
   
    conduction_bands{
       Gamma{ 
          mass                  = 0.039                        # Vurgaftman1
          bandgap               = 0.812                        # Vurgaftman1 (0 K)
          bandgap_alpha         = 0.417e-3                     # Vurgaftman1
          bandgap_beta          = 140                          # Vurgaftman1
        # defpot_absolute       = -7.5                         # Vurgaftman1
          defpot_absolute       = -9.33                        # A. Zunger: a_c = a_v + a_gap = -1.32 - 8.01 = -9.33
          g                     = -9.2                         # J.-M. Jancu, R. Scholz, PRB 72, 193201 (2005)
       }
          }

    valence_bands{
        bandoffset        = 1.777                              # A. Zunger
        
      # HH{ mass          = 0.8    }                           # Yu, Cardona, Fundamentals of Semiconductors, p. 70
        HH{ mass          = 0.34   }                           # Landolt-Boernstein (m_p,h)
        LH{ mass          = 0.0447 }                           # Landolt-Boernstein (m_p,l)
        SO{ mass          = 0.12   }                           # Vurgaftman1

      # HH{ mass          = 0.4    }                           # http://www.ioffe.ru/SVA/NSM/Semicond/GaSb/bandstr.html
      # LH{ mass          = 0.05   }                           # http://www.ioffe.ru/SVA/NSM/Semicond/GaSb/bandstr.html
      # SO{ mass          = 0.14   }                           # http://www.ioffe.ru/SVA/NSM/Semicond/GaSb/bandstr.html
       
        defpot_absolute   = -1.32                              # A. Zunger: a_v
      # defpot_absolute   =  0.8                               # Vurgaftman1 - Note that Vurgaftman1 has different sign convention. => -0.8
        defpot_uniaxial_b = -2.0   defpot_uniaxial_d = -4.7    # Vurgaftman1
       
        delta_SO          = 0.76                               # Vurgaftman1
       
    }

    
 
    kp_8_bands{                                                # bandgap(Gamma) = 0.812
        S = -2.26                                              # S = 1 + 2F = 1 + 2 (-1.63) = -2.26 (Vurgaftman1)
        E_P = 27.0                                             # Vurgaftman1
        B =  0                   
        L = -7.856   M = -5.0   N = -10.656  
        kappa = -1.044             
    }
    
   }
<>


######### gallium indium arsenide antimonide (GaInAsSb) ###############
quaternary4_zb {
    name       = "Ga(x)In(1-x)As(y)Sb(1-y)"
    valence    = III_V
    binary1    = GaAs
    binary2    = InAs
    binary3    = InSb
    binary4    = GaSb
    ternary12  = "In(x)Ga(1-x)As"
    ternary23  = "InAs(x)Sb(1-x)"
    ternary34  = "Ga(x)In(1-x)Sb"
    ternary14  = "GaAs(1-x)Sb(x)"
}
<>

######### indium gallium arsenide (InGaAs) ############################
ternary_zb {
    name       = "In(x)Ga(1-x)As"
    valence    = III_V
    binary_x   = InAs
    binary_1_x = GaAs 

    conduction_bands{
        Gamma{ mass            = 0.0091                        # Vurgaftman1
               bandgap         = 0.477                         # Vurgaftman1
               defpot_absolute = 2.61 }                        # Vurgaftman1
        L    { bandgap         = 0.33 }                        # Vurgaftman1
        X    { bandgap         = 1.4  }                        # Vurgaftman1
    }

    valence_bands{
        bandoffset = -0.38                                     # Vurgaftman1 (Does this value refer to the valence band edge or to the average valence band edge?)
        HH{ mass   = -0.145  }                                 # Vurgaftman1: hh along [001]
        LH{ mass   =  0.0202 }                                 # Vurgaftman1: lh along [001]
        delta_SO   =  0.15                                     # Vurgaftman1
    }
                                                               # gamma1 (In0.53Ga0.47As) = 11.01  ==>  L = -28.73
                                                               # gamma2 (In0.53Ga0.47As) =  4.18  ==>  M = -3.65
                                                               # gamma3 (In0.53Ga0.47As) =  4.84  ==>  N = -29.04
    
    kp_8_bands{
        S = 3.54                                               # S = 2 * F = 2 * 1.77 (Vurgaftman1)
        E_P = -1.48                                            # Vurgaftman1
        L = -25.063                                            # consistent to 6-band (for In0.53Ga0.47As)
        M = -1.141                                             # consistent to 6-band (for In0.53Ga0.47As)
        N = -26.809                                            # consistent to 6-band (for In0.53Ga0.47As)
        kappa = 3.75                                           # approximation kappa = -N/6+M/3-1/3
      # kappa = 4.47                                           # consistent to 6-band (Traynor)
                                                               # ? gamma3 - gamma2 = 0.481 (Vurgaftman1)                         
    }
    
    }
<>

######### indium arsenide antimonide (InAsSb) #########################
ternary_zb {
    name       = "InAs(x)Sb(1-x)"
    valence    = III_V
    binary_x   = InAs
    binary_1_x = InSb

    conduction_bands{
        Gamma{ mass    = 0.035                                 # Vurgaftman1
               bandgap = 0.67 }                                # Vurgaftman1
        L    { bandgap = 0.6  }                                # Vurgaftman1
        X    { bandgap = 0.6  }                                # Vurgaftman1
    }

    valence_bands{
        delta_SO = 1.2                                         # Vurgaftman1
    }

}
<>

######### gallium indium antimonide (GaInSb) ##########################
ternary_zb {
    name       = "Ga(x)In(1-x)Sb"
    valence    = III_V
    binary_x   = GaSb
    binary_1_x = InSb

    conduction_bands{
        Gamma{ mass    = 0.0092                                # Vurgaftman1
               bandgap = 0.415 }                               # Vurgaftman1
        L    { bandgap = 0.4   }                               # Vurgaftman1
        X    { bandgap = 0.33  }                               # Vurgaftman1
    }

    valence_bands{
        LH{ mass       = 0.011 }                               # Vurgaftman1: lh along [001]
        delta_SO       = 0.1                                   # Vurgaftman1
    }

    kp_8_bands{
        S = -13.68                                             # S = 2 * F = 2 * (-6.84) (Vurgaftman1)
    }
    
}
<>

######### gallium arsenide antimonide (GaAsSb) ########################
ternary_zb {
    name       = "GaAs(1-x)Sb(x)"
    valence    = III_V
    binary_x   = GaSb
    binary_1_x = GaAs

    conduction_bands{
        Gamma{ bandgap = 1.43 }                                # Vurgaftman1
        L    { bandgap = 1.2  }                                # Vurgaftman1
        X    { bandgap = 1.2  }                                # Vurgaftman1
    }

    valence_bands{
        bandoffset = -1.06                                     # Vurgaftman1 (Does this value refer to the valence band edge or to the average valence band edge?)
        delta_SO   =  0.6                                      # Vurgaftman1
    }
}
<>
