classical{ }

Calling sequence

classical{ }

Properties

• usage: $\mathrm{required}$

• items: exactly 1

Functionality

This group specifies bands entering simulation, allows computing bulk electronic band structures, selects carrier statistics, initializes some energy resolved calculations, controls outputs of bulk-like properties.

Examples

classical{
    Gamma{}
    X{}
    L{}
    HH{}
    LH{}
    SO{}
}

global{
    ...
    crystal_zb{...}
}

classical{
    Gamma{}
    HH{}
    LH{}
    SO{}
}

global{
    ...
    crystal_wz{...}
}

Nested keywords

• Gamma{ }
• HH{ }
• LH{ }
• SO{ }
• X{ }
• Delta{ }
• L{ }
• carrier_statistics
• limit_classical_density
• energy_distribution{ }
• energy_resolved_density{ }
• bulk_dispersion{ }
• output_bandgap{ }
• output_bandedges{ }
• output_carrier_densities{ }
• output_band_densities{ }
• output_ionized_dopant_densities{ }
• output_carrier_densities_matgrid{ }
• output_band_densities_matgrid{ }
• output_ionized_dopant_densities_matgrid{ }
• output_intrinsic_density{ }

---

Last update: 02/04/2025

classical{
    # conduction bands
    Gamma{
        output_bandedge{
            averaged = yes
        }
    }
    L{     output_bandedge{ ... } }
    X{     output_bandedge{ ... } }     # or Delta{ output_bandedge{ ... } }

    # valence bands
    HH{    output_bandedge{ ... } }
    LH{    output_bandedge{ ... } }
    SO{    output_bandedge{ ... } }

    #Further output definitions
    output_bandedges{
        profiles = "Gamma HH LH"
        averaged =  no
    }

    output_bandgap{
        averaged =  no
    }

    output_carrier_densities{}

    output_ionized_dopant_densities{}

    output_intrinsic_density{
        boxes = yes
    }

    energy_distribution{
        min = -5.0
        max =  5.0
        energy_resolution = 0.1
        only_density_quantum_regions = yes
    }

    energy_resolved_density{
        min = -5.0
        max =  5.0
        energy_resolution = 0.1
        only_density_quantum_regions = yes
        output_energy_resolved_densities{}
    }

    output_photon_density = yes
    output_power_density  = yes

    # Carrier statistics for classical densities
    carrier_statistics = fermi_dirac

    bulk_dispersion{
        KP6{}

        path{
            name = "from_Gamma_to_L"
            position{
                x = 5.5
                y = 10.0
                z = -1.1
            }
            shift_holes_to_zero = yes
            point{
                k = [1.0, 0.0, 0.0]
            }
            ...

            spacing             = 0.5
            num_points          = 10
        }

        lines{
            name = "lines"
            position{
                x = 5.5
                y = 10.0
                z = -1.1
            }
            shift_holes_to_zero = yes
            spacing             = 0.5
            k_max               = 1.0
        }

        full{
            name = "3D"
            position{
                x = 5.5
                y = 10.0
                z = -1.1
            }
            shift_holes_to_zero = yes
            kxgrid{
                line{
                pos     = -1
                spacing = 0.02
                }
                line{
                pos     = 1
                spacing = 0.02
                }
                ...
            }
            kygrid{
                ...
            }
            kzgrid{
                ...
            }
        }

        output_bulk_dispersions{}
        output_masses{}

    } # end: bulk_dispersion{}
}