output_bandgap{ }¶

Calling sequence

classical{ output_bandgap{ } }

Properties

usage: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;group}}\)
items: \(\mathrm{maximum\;1}\)

Functionality

Output band gaps for Gamma, L, X (or Delta) bands with reference to the highest valence band edge. Additionally, the difference between the lowest conduction band and the highest valence band edges is written out: MIN(Gamma, L, X (or Delta)) - MAX(hh, lh, so) [eV]

Example

classical{
    output_bandgap{}

    Gamma{}
    HH{}
}

Nested keywords

averaged¶

Calling sequence

classical{ output_bandgap{ averaged } }

Properties

usage: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;group}}\)
type: \(\mathrm{choice}\)
choices: yes; no
default: no

Functionality

If set to yes, then for each grid point the band gaps will be averaged between neighboring material grid points. If set to no, then abrupt discontinuities at interfaces introducing two points, four points, and eight points for each grid point for 1D, 2D, and 3D simulations, respectively.

Example

classical{
    output_bandgap{
        averaged = yes
    }

    Gamma{}
    HH{}
}