X{ }

Calling sequence

classical{ X{ } }

Properties

• usage: \(\mathrm{\textcolor{Dandelion}{conditional}}\)

• items: \(\mathrm{maximum\;1}\)

Dependencies

• The X{ } and Delta{ } cannot be defined simultaneously.

• The X{ } is not allowed if global{ crystal_wz{ } } is present in the input file.

• At least one of Gamma{ }, X{ }, Delta{ }, and L{ } is required if global{ crystal_zb{ } } is present in the input file.

Functionality

By calling this group, three conduction bands with minimums at \(X\) points become available in the model. The bands are referred to as X_1, X_2, and X_3 for the \(X\) valleys located at [1 0 0], [0 1 0], and [0 0 1] directions, respectively, in output files.

Attention

This group does not apply to Si, Ge, GaP, and to materials with wurtzite symmetry

Example

classical{
    X{}
    HH{}
}

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

Nested keywords

---

output_bandedge{ }

Calling sequence

classical{ X{ output_bandedge{ } } }

Properties

• usage: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;group}}\)

• items: \(\mathrm{maximum\;1}\)

Functionality

Output minimum (band edge) of this band as energy profile in a single file [eV].

Example

classical{
    X{
        output_bandedge{}
    }
    HH{}
}

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

---

output_bandedge{ averaged }

Calling sequence

classical{ X{ output_bandedge{ 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 energy profile will be averaged between neighboring material grid points. If set to no then abrupt discontinuities at interfaces are visible in the output files (in 1D two points, in 2D four points, in 3D eight points for each grid point).

Example

classical{
    X{
        output_bandedge{
            averaged = yes
        }
    }
    HH{}
}

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