bulk_dispersion{ }

Calling sequence

classical{ bulk_dispersion{ } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

The global{ magnetic_field{ } } is must not be specified in the input file.

Functionality

This group allows calculating bulk band structures of the materials at specific positions in the simulation domain within 1-band approximations or $k \cdot p$ models. The computation is performed just after initialization of the structure. Related outputs are located in the root output directory of the simulation.

Example

classical{
    bulk_dispersion{
        Gamma{}
        KP8{}
        KP30{}

        path{
            name = "name_1"
            ...
        }
        path{
            name = "name_2"
            ...
        }
        full{
            name = "name_3"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

Nested keywords

Gamma{ }

Calling sequence

classical{ bulk_dispersion{ Gamma{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, KP8{ }, KP14{ }, or KP30{ } is required if global{ crystal_zb{ } } is already present.
At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, or KP8{ } is required if global{ crystal_wz{ } } is already present.

Functionality

When this group is defined, the bulk electronic band structure is computed within 1-band parabolic model using effective mass tensor for the conduction band at $Γ$ .

Example

classical{
    bulk_dispersion{
        Gamma{}

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

HH{ }

Calling sequence

classical{ bulk_dispersion{ HH{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, KP8{ }, KP14{ }, or KP30{ } is required if global{ crystal_zb{ } } is already present.
At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, or KP8{ } is required if global{ crystal_wz{ } } is already present.

Functionality

When this group is defined, the bulk electronic band structure is computed within 1-band parabolic model using effective mass tensor for the heavy-hole valence band.

Example

classical{
    bulk_dispersion{
        HH{}

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

LH{ }

Calling sequence

classical{ bulk_dispersion{ LH{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, KP8{ }, KP14{ }, or KP30{ } is required if global{ crystal_zb{ } } is already present.
At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, or KP8{ } is required if global{ crystal_wz{ } } is already present.

Functionality

When this group is defined, the bulk electronic band structure is computed within 1-band parabolic model using effective mass tensor for the light-hole valence band.

Example

classical{
    bulk_dispersion{
        LH{}

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

SO{ }

Calling sequence

classical{ bulk_dispersion{ SO{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, KP8{ }, KP14{ }, or KP30{ } is required if global{ crystal_zb{ } } is already present.
At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, or KP8{ } is required if global{ crystal_wz{ } } is already present.

Functionality

When this group is defined, the bulk electronic band structure is computed within 1-band parabolic model using effective mass tensor for the split-off valence band.

Example

classical{
    bulk_dispersion{
        SO{}

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

KP6{ }

Calling sequence

classical{ bulk_dispersion{ KP6{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, KP8{ }, KP14{ }, or KP30{ } is required if global{ crystal_zb{ } } is already present.
At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, or KP8{ } is required if global{ crystal_wz{ } } is already present.

Functionality

When this group is defined, 6-band $k \cdot p$ model is applied to compute the bulk electronic band structure.

Example

classical{
    bulk_dispersion{
        KP6{}

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

KP6{ use_Luttinger_parameters }

Calling sequence

classical{ bulk_dispersion{ KP6{ use_Luttinger_parameters } } }

Properties

usage: $conditional$
type: choice
values: yes or no
default: no

Dependencies

KP6{ use_Luttinger_parameters } and KP6{ approximate_kappa } are not allowed if global{ crystal_wz{ } } is already present.

Functionality

By default the solver uses the DKK (Dresselhaus-Kip-Kittel) parameters (L, M, N). If enabled then it uses Luttinger parameters ( $γ_{1}$ , $γ_{2}$ , $γ_{3}$ ) instead.

Example

classical{
    bulk_dispersion{
        KP6{
            use_Luttinger_parameters = yes
        }

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP6{ approximate_kappa }

Calling sequence

classical{ bulk_dispersion{ KP6{ approximate_kappa } } }

Properties

usage: $conditional$
type: choice
values: yes or no
default: no

Dependencies

KP6{ use_Luttinger_parameters } and KP6{ approximate_kappa } are not allowed if global{ crystal_wz{ } } is already present.

Functionality

By default the $κ$ for zinc blende crystal structure is taken from the database or input file. If this is enabled then the solver is forced to approximate kappa through others 6-band $k \cdot p$ parameters, even though kappa is given in database or input file.

Example

classical{
    bulk_dispersion{
        KP6{
            approximate_kappa = yes
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP8{ }

Calling sequence

classical{ bulk_dispersion{ KP8{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, KP8{ }, KP14{ }, or KP30{ } is required if global{ crystal_zb{ } } is already present.
At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, or KP8{ } is required if global{ crystal_wz{ } } is already present.

Functionality

When this group is defined, 8-band $k \cdot p$ model is applied to compute the bulk electronic band structure.

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

KP8{ use_Luttinger_parameters }

Calling sequence

classical{ bulk_dispersion{ KP8{ use_Luttinger_parameters } } }

Properties

usage: $conditional$
type: choice
values: yes or no
default: no

Dependencies

KP6{ use_Luttinger_parameters } and KP6{ approximate_kappa } is not allowed if global{ crystal_wz{ } } is already present.

Functionality

By default the solver uses the DKK (Dresselhaus-Kip-Kittel) parameters (L, M, N). If enabled then it uses Luttinger parameters ( $γ_{1}$ , $γ_{2}$ , $γ_{3}$ ) instead.

Example

classical{
    bulk_dispersion{
        KP8{
            use_Luttinger_parameters = yes
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP8{ from_6band_parameters }

Calling sequence

classical{ bulk_dispersion{ KP8{ from_6band_parameters } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

By default the 8-band $k \cdot p$ parameters are taken from database or input file. If enabled then it evaluates the 8-band $k \cdot p$ parameters from 6-band $k \cdot p$ parameters, Kane parameter $E_{P}$ and temperature dependent band gap $E_{g}$ .

Example

classical{
    bulk_dispersion{
        KP8{
            from_6band_parameters = yes
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP8{ evaluate_S }

Calling sequence

classical{ bulk_dispersion{ KP8{ evaluate_S } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

By default $S$ ( $S_{1}$ , $S_{2}$ for wurtzite) $k \cdot p$ parameter(s) is (are) taken from database or input file. If enabled it evaluates $S$ ( $S_{1}$ , $S_{2}$ for wurtzite) $k \cdot p$ parameter(s) from effective mass $m_{e}$ ( $m_{e, p a r}$ , $m_{e, p e r p}$ for wurtzite), Kane parameter(s), spin-orbit coupling(s) and temperature dependent band gap.

Example

classical{
    bulk_dispersion{
        KP8{
            evaluate_S = yes
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP8{ rescale_S_to }

Calling sequence

classical{ bulk_dispersion{ KP8{ rescale_S_to } } }

Properties for Zincblende: - usage: $optional$ - type: real number - values: no constraints - default: $r = 0.0$ - unit: $-$

Properties for Wurtzite: - usage: $optional$ - type: vector of 2 real numbers: $(r_{1}, r_{2})$ - values: no constraints - default: $r_{1} = 0.0$ , $r_{2} = 0.0$ - unit: $-$

Functionality

Sets $S$ for zinc blende crystal structure to specified value and rescale $E_{P}$ , $L^{'}$ , $N^{+}$ in order to preserve electron’s effective mass.

Sets $S_{1}$ , $S_{2}$ for wurtzite crystal structure to specified values respectively and rescale $E_{P 1}$ , $E_{P 2}$ , $L_{1}^{'}$ , $L_{2}^{'}$ , $N_{1}^{+}$ , $N_{2}^{+}$ in order to preserve electron’s effective masses.

Examples

classical{
    bulk_dispersion{
        KP8{
            rescale_S_to = 1.0
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

classical{
    bulk_dispersion{
        KP8{
            rescale_S_to = [ 1.0, 1.0 ]
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP8{ approximate_kappa }

Calling sequence

classical{ bulk_dispersion{ KP8{ approximate_kappa } } }

Properties

usage: $conditional$
type: choice
values: yes or no
default: no

Dependencies

KP6{ use_Luttinger_parameters } and KP6{ approximate_kappa } is not allowed if global{ crystal_wz{ } } is already present.

Functionality

By default, the $κ$ for zincblende crystal structure is taken from the database or input file. If this is enabled then the solver is forced to approximate kappa through others 8-band $k \cdot p$ parameters, even though kappa is given in database or input file.

Example

classical{
    bulk_dispersion{
        KP8{
            approximate_kappa = yes
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP14{ }

Calling sequence

classical{ bulk_dispersion{ KP14{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, KP8{ }, KP14{ }, or KP30{ } is required if global{ crystal_zb{ } } is already present.
KP14{ } and KP30{ } is not allowed if global{ crystal_wz{ } } is already present.

Functionality

When this group is defined, 30-band $k \cdot p$ model is applied to compute the bulk electronic band structure.

Example

classical{
    bulk_dispersion{
        KP14{}

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP14{ use_Luttinger_parameters }

Calling sequence

classical{ bulk_dispersion{ KP14{ use_Luttinger_parameters } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

By default the solver uses the DKK (Dresselhaus-Kip-Kittel) parameters (L, M, N). If enabled then it uses Luttinger parameters ( $γ_{1}$ , $γ_{2}$ , $γ_{3}$ ) instead.

Example

classical{
    bulk_dispersion{
        KP14{
            use_Luttinger_parameters = yes
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP14{ from_6band_parameters }

Calling sequence

classical{ bulk_dispersion{ KP14{ from_6band_parameters } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

By default the 14-band $k \cdot p$ parameters are taken from database or input file. If enabled then it evaluates the 14-band $k \cdot p$ parameters from 6-band $k \cdot p$ parameters, Kane parameter $E_{P}$ and temperature dependent band gap $E_{g}$ .

Example

classical{
    bulk_dispersion{
        KP14{
            from_6band_parameters = yes
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP14{ evaluate_S }

Calling sequence

classical{ bulk_dispersion{ KP14{ evaluate_S } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

By default $S$ $k \cdot p$ parameter(s) is (are) taken from database or input file. If enabled it evaluates $S$ $k \cdot p$ parameter(s) from effective mass $m_{e}$ ( $m_{e, p a r}$ , $m_{e, p e r p}$ for wurtzite), Kane parameter(s), spin-orbit coupling(s) and temperature dependent band gap.

Example

classical{
    bulk_dispersion{
        KP14{
            evaluate_S = yes
        }
        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

KP30{ }

Calling sequence

classical{ bulk_dispersion{ KP30{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of Gamma{ }, HH{ }, LH{ }, SO{ }, KP6{ }, KP8{ }, KP14{ }, or KP30{ } is required if global{ crystal_zb{ } } is already present.
KP14{ } and KP30{ } is not allowed if global{ crystal_wz{ } } is already present.

Functionality

When this group is defined, 30-band $k \cdot p$ model [RideauPRB2006] is applied to compute the bulk electronic band structure.

Example

classical{
    bulk_dispersion{
        KP30{}

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

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

full{ }

Calling sequence

classical{ bulk_dispersion{ full{ } } }

Properties

usage: $conditional$
items: no constraints

Dependencies

At least one of full{ }, path{ }, or lines{ } is required.

Functionality

Calculates bulk $k \cdot p$ dispersion in 3D k-space. Multiple instances are allowed.

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            name = "name_1"
            ...
        }
        full{
            name = "name_2"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

full{ name }

Calling sequence

classical{ bulk_dispersion{ full{ name } } }

Properties

usage: $required$
type: character string

Functionality

Name of the dispersion which also defines the names of the output files.

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

full{ position{ } }

Calling sequence

classical{ bulk_dispersion{ full{ position{ } } } }

Properties

usage: $required$
items: exactly 1

Functionality

Specifies the point (x,y,z) in the simulation domain, where the dispersion has to be calculated.

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            name = "name"
            position{...}
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

full{ position{ x } }

Calling sequence

classical{ bulk_dispersion{ full{ position{ x } } } }

Properties

usage: $required$
type: real number
values: no constraints
default: $r = 0.0$
unit: $nm$

Functionality

$x$ -coordinate of interest

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            name = "name"
            position{
                x = 10.5
            }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate1D{}
}

full{ position{ y } }

Calling sequence

classical{ bulk_dispersion{ full{ position{ y } } } }

Properties

usage: $conditional$
type: real number
values: no constraints
default: $r = 0.0$
unit: $nm$

Dependencies

full{ position{ y } } is required if any global{ simulate1D{ } } or global{ simulate2D{ } } is specified in the input file.
full{ position{ y } } is not allowed if global{ simulate1D{ } } is specified in the input file.

Functionality

$y$ -coordinate of interest

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            name = "name"
            position{
                x = 10.5
                y = 35.0
            }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate2D{}
}

full{ position{ z } }

Calling sequence

classical{ bulk_dispersion{ full{ position{ z } } } }

Properties

usage: $conditional$
type: real number
values: no constraints
default: $r = 0.0$
unit: $nm$

usage: $conditional$ - full{ position{ z } } is required if global{ simulate1D{ } } is specified in the input file. - full{ position{ z } } is not allowed if any global{ simulate1D{ } } or global{ simulate2D{ } } is specified in the input file.

Functionality

$z$ -coordinate of interest

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            name = "name"
            position{
                x = 10.5
                y = 35.0
                z = 12.3
            }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate3D{}
}

full{ shift_holes_to_zero }

Calling sequence

classical{ bulk_dispersion{ full{ shift_holes_to_zero } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

If enabled shifts the whole dispersion, so that the energy for the Gamma point for the highest hole band is equal to 0.0 (eV).

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            shift_holes_to_zero = yes
            name = "name"
            position{...}
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

full{ kxgrid{ } }

Calling sequence

classical{ bulk_dispersion{ full{ kxgrid{ } } } }

Properties

usage: $required$
items: no constraints

Functionality

Specifies a grid along $k_{x}$ for a 1D/2D/3D plot of the energy dispersion $E (k_{x}, k_{y}, k_{z})$ .

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            shift_holes_to_zero = yes
            name = "name"
            position{...}
            kxgrid{...}
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

full{ kxgrid{ line{ } } }

Calling sequence

classical{ bulk_dispersion{ full{ kxgrid{ line{ } } } } }

Properties

usage: $required$
items: minimum 2

Functionality

Setting options defining the grid in k-space.

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            shift_holes_to_zero = yes
            name = "name"
            position{...}
            kxgrid{
                line{...}
                line{...}
                line{...}
            }
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

full{ kxgrid{ line{ pos } } }

Calling sequence

classical{ bulk_dispersion{ full{ kxgrid{ line{ pos } } } } }

Properties

usage: $required$
type: real number
values: no constraints
unit: ${nm}^{- 1}$

Functionality

Position of defined k-grid spacing along kx direction.

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            shift_holes_to_zero = yes
            name = "name"
            position{...}
            kxgrid{
                line{ pos =-1.0   spacing = 0.2 }
                line{ pos = 0.0   spacing = 0.2 }
                line{ pos = 1.0   spacing = 0.2 }
            }
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

full{ kxgrid{ line{ spacing } } }

Calling sequence

classical{ bulk_dispersion{ full{ kxgrid{ line{ spacing } } } } }

Properties

usage: $required$
type: real number
values: [1e-6, ...)
unit: ${nm}^{- 1}$

Functionality

k-grid spacing at defined positions

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            shift_holes_to_zero = yes
            name = "name"
            position{...}
            kxgrid{
                line{ pos =-1.0   spacing = 0.2 }
                line{ pos = 0.0   spacing = 0.2 }
                line{ pos = 1.0   spacing = 0.2 }
            }
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

full{ kygrid{ } }

Calling sequence

classical{ bulk_dispersion{ full{ kygrid{ } } } }

Properties

usage: $required$
items: no constraints

Functionality

Specifies a grid along $k_{y}$ for a 1D/2D/3D plot of the energy dispersion $E (k_{x}, k_{y}, k_{z})$ . The keywords allowed within this group are analogous to full{ kxgrid{ } }.

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            shift_holes_to_zero = yes
            name = "name"
            position{...}
            kxgrid{...}
            kygrid{
                line{ pos =-1.0   spacing = 0.2 }
                line{ pos = 0.0   spacing = 0.2 }
                line{ pos = 1.0   spacing = 0.2 }
            }
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

full{ kzgrid{ } }

Calling sequence

classical{ bulk_dispersion{ full{ kzgrid{ } } } }

Properties

usage: $required$
items: no constraints

Functionality

Specifies a grid along $k_{z}$ for a 1D/2D/3D plot of the energy dispersion $E (k_{x}, k_{y}, k_{z})$ . The keywords allowed within this group are analogous to full{ kxgrid{ } }.

Example

classical{
    bulk_dispersion{
        KP8{}

        full{
            shift_holes_to_zero = yes
            name = "name"
            position{...}
            kxgrid{...}
            kygrid{...}
            kzgrid{
                line{ pos =-1.0   spacing = 0.2 }
                line{ pos = 0.0   spacing = 0.2 }
                line{ pos = 1.0   spacing = 0.2 }
            }
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate3D{}
}

path{ }

Calling sequence

classical{ bulk_dispersion{ path{ } } }

Properties

usage: $conditional$
items: no constraints

Dependencies

At least one of full{ }, path{ }, or lines{ } is required.

Functionality

Calculate bulk $k \cdot p$ dispersion along custom path in k-space. Multiple instances are allowed.

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name_1"
            spacing = 0.2
            ...
        }
        path{
            name = "name_2"
            num_points = 10
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

path{ name }

Calling sequence

classical{ bulk_dispersion{ path{ name } } }

Properties

usage: $required$
type: character string

Dependencies

name of the dispersions which also defines the names of the output files.

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

path{ position{ } }

Calling sequence

classical{ bulk_dispersion{ path{ position{ } } } }

Properties

usage: $required$
items: exactly 1

Functionality

Specifies the point (x,y,z) in the simulation domain, where the dispersion has to be calculated.

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            position{ }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

path{ position{ x } }

Calling sequence

classical{ bulk_dispersion{ path{ position{ x } } } }

Properties

usage: $required$
type: real number
values: no constraints
default: $r = 0.0$
unit: $nm$

Functionality

$x$ -coordinate of interest

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            position{
                x = 10.5
            }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate1D{}
}

path{ position{ y } }

Calling sequence

classical{ bulk_dispersion{ path{ position{ y } } } }

Properties

usage: $conditional$
type: real number
values: no constraints
default: $r = 0.0$
unit: $nm$

Dependencies

path{ position{ y } } is required if any global{ simulate1D{ } } or global{ simulate2D{ } } is specified in the input file.
path{ position{ y } } is not allowed if global{ simulate1D{ } } is specified in the input file.

Functionality

$y$ -coordinate of interest

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            position{
                x = 10.5
                y = 35.0
            }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate2D{}
}

path{ position{ z } }

Calling sequence

classical{ bulk_dispersion{ path{ position{ z } } } }

Properties

usage: $conditional$
type: real number
values: no constraints
default: $r = 0.0$
unit: $nm$

usage: $conditional$ - path{ position{ z } } is required if global{ simulate1D{ } } is specified in the input file. - path{ position{ z } } is not allowed if any global{ simulate1D{ } } or global{ simulate2D{ } } is specified in the input file.

Functionality

$z$ -coordinate of interest

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            position{
                x = 10.5
                y = 35.0
                z = 12.3
            }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate3D{}
}

path{ shift_holes_to_zero }

Calling sequence

classical{ bulk_dispersion{ path{ shift_holes_to_zero } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

If enabled shifts the whole dispersion, so that the energy for the Gamma point for the highest hole band is equal to 0.0 (eV).

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            shift_holes_to_zero = yes
            name = "name"
            position{...}
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

path{ point{ } }

Calling sequence

classical{ bulk_dispersion{ path{ point{ } } } }

Properties

usage: $required$
items: minimum 2

Functionality

Specifies points in the path through k-space. At least two k points have to be defined. Line between two such points is called segment.

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            position{...}
            point{...}
            point{...}
            point{...}
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

path{ point{ k } }

Calling sequence

classical{ bulk_dispersion{ path{ point{ k } } } }

Properties

usage: $required$
type: vector of 3 real numbers: $(r_{1}, r_{2}, r_{3})$
values: no constraints
default: $r_{1} = 0.0$ , $r_{2} = 0.0$ , $r_{3} = 0.0$
unit: ${nm}^{- 1}$

Functionality

k-point represented by vector $[k_{x}, k_{y}, k_{z}]$ .

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            position{...}
            point{ k = [-0.1,-0.1,-0.1 ] }
            point{ k = [ 0.0, 0.0, 0.0 ] }
            point{ k = [ 0.1, 0.0, 0.0 ] }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

path{ spacing }

Calling sequence

classical{ bulk_dispersion{ path{ spacing } } }

Properties

usage: $conditional$
type: real number
values: [1e-6, ...)
unit: ${nm}^{- 1}$

Dependencies

Exactly one of path{ spacing } or path{ num_points } required.

Functionality

It specifies approximate spacing for intermediate points in the path segments.

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            position{...}
            point{ k = [-0.1,-0.1,-0.1 ] }
            point{ k = [ 0.0, 0.0, 0.0 ] }
            point{ k = [ 0.1, 0.0, 0.0 ] }
            spacing = 0.2
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

path{ num_points }

Calling sequence

classical{ bulk_dispersion{ path{ num_points } } }

Properties

usage: $conditional$
type: integer
values: $z \geq 2$

Dependencies

Exactly one of path{ spacing } or path{ num_points } required.

Functionality

It specifies number of points (intermediate + two corner-points) for each single path segment.

Example

classical{
    bulk_dispersion{
        KP8{}

        path{
            name = "name"
            position{...}
            point{ k = [-0.1,-0.1,-0.1 ] }
            point{ k = [ 0.0, 0.0, 0.0 ] }
            point{ k = [ 0.1, 0.0, 0.0 ] }
            num_points = 20
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

lines{ }

Calling sequence

classical{ bulk_dispersion{ lines{ } } }

Properties

usage: $conditional$
items: no constraints

Dependencies

At least one of full{ }, path{ }, or lines{ } is required.

Functionality

Calculates dispersions along some predefined paths of high symmetry in k-space, e.g. [100], [110], [111] and their equivalents (13 in total).

Example

classical{
    bulk_dispersion{
        KP8{}

        lines{
            name = "name_1"
            ...
        }
        lines{
            name = "name_2"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

lines{ name }

Calling sequence

classical{ bulk_dispersion{ lines{ name } } }

Properties

usage: $required$
type: character string

Dependencies

Name of the dispersions which also defines the names of the output files.

Example

classical{
    bulk_dispersion{
        KP8{}

        lines{
            name = "name"
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

lines{ position{ } }

Calling sequence

classical{ bulk_dispersion{ lines{ position{ } } } }

Properties

usage: $required$
items: exactly 1

Functionality

Specifies the point (x,y,z) in the simulation domain, where the dispersion has to be calculated.

Example

classical{
    bulk_dispersion{
        KP8{}

        lines{
            name = "name"
            position{ }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

lines{ position{ x } }

Calling sequence

classical{ bulk_dispersion{ lines{ position{ x } } } }

Properties

usage: $required$
type: real number
values: no constraints
default: $r = 0.0$
unit: $nm$

Functionality

$x$ -coordinate of interest

Example

classical{
    bulk_dispersion{
        KP8{}

        lines{
            name = "name"
            position{
                x = 10.5
            }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate1D{}
}

lines{ position{ y } }

Calling sequence

classical{ bulk_dispersion{ lines{ position{ y } } } }

Properties

usage: $conditional$
type: real number
values: no constraints
default: $r = 0.0$
unit: $nm$

Dependencies

lines{ position{ y } } is required if any global{ simulate1D{ } } or global{ simulate2D{ } } is specified in the input file.
lines{ position{ y } } is not allowed if global{ simulate1D{ } } is specified in the input file.

Functionality

$y$ -coordinate of interest

Example

classical{
    bulk_dispersion{
        KP8{}

        lines{
            name = "name"
            position{
                x = 10.5
                y = 35.0
            }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate2D{}
}

lines{ position{ z } }

Calling sequence

classical{ bulk_dispersion{ lines{ position{ z } } } }

Properties

usage: $conditional$
type: real number
values: no constraints
default: $r = 0.0$
unit: $nm$

usage: $conditional$ - lines{ position{ z } } is required if global{ simulate1D{ } } is specified in the input file. - lines{ position{ z } } is not allowed if any global{ simulate1D{ } } or global{ simulate2D{ } } is specified in the input file.

Functionality

$z$ -coordinate of interest

Example

classical{
    bulk_dispersion{
        KP8{}

        lines{
            name = "name"
            position{
                x = 10.5
                y = 35.0
                z = 12.3
            }
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

global{
    ...
    simulate3D{}
}

lines{ shift_holes_to_zero }

Calling sequence

classical{ bulk_dispersion{ lines{ shift_holes_to_zero } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

If enabled shifts the whole dispersion, so that the energy for the Gamma point for the highest hole band is equal to 0.0 (eV).

Example

classical{
    bulk_dispersion{
        KP8{}

        lines{
            shift_holes_to_zero = yes
            name = "name"
            position{...}
            ...
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

lines{ k_max }

Calling sequence

classical{ bulk_dispersion{ lines{ k_max } } }

Properties

usage: $required$
type: real number
values: [1e-6, ...)
unit: ${nm}^{- 1}$

Functionality

Specifies a maximum absolute value (radius) for the k-vector in $n m^{- 1}$

Example

classical{
    bulk_dispersion{
        KP8{}

        lines{
            name = "name"
            position{...}
            k_max = 1.0
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

lines{ spacing }

Calling sequence

classical{ bulk_dispersion{ lines{ spacing } } }

Properties

usage: $required$
type: real number
values: [1e-6, ...)
unit: ${nm}^{- 1}$

Functionality

Specifies approximate spacing for intermediate points in the path segments in $n m^{- 1}$ .

Example

classical{
    bulk_dispersion{
        KP8{}

        lines{
            name = "name"
            position{...}
            k_max = 1.0
            spacing = 0.2
        }
        output_bulk_dispersions{}
    }
    Gamma{}
    HH{}
}

output_bulk_dispersions{ }

Calling sequence

classical{ bulk_dispersion{ output_bulk_dispersions{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of output_bulk_dispersions{ }, output_masses{ }, or output_inverse_masses{ } is required.

Functionality

Outputs all defined bulk $k \cdot p$ dispersions.

Example

classical{
    bulk_dispersion{
        output_bulk_dispersions{}

        KP8{}
        path{...}
    }
    Gamma{}
    HH{}
}

output_masses{ }

Calling sequence

classical{ bulk_dispersion{ output_masses{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of output_bulk_dispersions{ }, output_masses{ }, or output_inverse_masses{ } is required.

Functionality

Outputs effective masses calculated from the dispersions.

Example

classical{
    bulk_dispersion{
        output_masses{}

        KP8{}
        path{...}
    }
    Gamma{}
    HH{}
}

output_inverse_masses{ }

Calling sequence

classical{ bulk_dispersion{ output_inverse_masses{ } } }

Properties

usage: $conditional$
items: maximum 1

Dependencies

At least one of output_bulk_dispersions{ }, output_masses{ }, or output_inverse_masses{ } is required.

Functionality

Outputs inverse of effective masses calculated from the dispersions.

Example

classical{
    bulk_dispersion{
        output_inverse_masses{}

        KP8{}
        path{...}
    }
    Gamma{}
    HH{}
}

output_k_vectors{ }

Calling sequence

classical{ bulk_dispersion{ output_k_vectors{ } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Outputs k-vectors for which the dispersions are computed.

Example

classical{
    bulk_dispersion{
        output_k_vectors{}

        KP8{}
        path{...}
    }
    Gamma{}
    HH{}
}