Other groups in database{ …_zb{} } and database{ …_wz{} }

Note

This section is under construction

There are about 18 identical groups available directly under all zincblende- and wurtzite-related groups. In this section we describe three of them:

  • valence{}

  • mass_density{}

  • dielectric_consts{}

Other groups and attributes for zincblende

database{ …{ valence } } for zincblende

A label allowing to group materials to prevent formation of unrealistic alloys. Only materials with corresponding labels can form an alloy.

value:

  • IV_IV for group IV materials (like Si, Ge, SiC, …)

  • III_V for III-V materials (like GaAs, AlP, …)

  • II_VI for II-VI materials (like ZnO, HgTe, …)

  • I_VII for I-VII materials (like CuCl, … )

database{ …{ mass_density{} } } for zincblende

no information available

database{ …{ dielectric_consts{} } } for zincblende

static_a

static or low frequency (\(\epsilon(\omega=0)\)) dielectric constant

type:

double

optical_a

optical dielectric constant

type:

double

Note

The optical dielectric constant is currently not in use but maybe it is necessary in the future for laser calculations.

The static dielectric constant enters the Poisson equation. It is also needed to calculate the optical absorption spectra and enters the equation for the exciton correction. In a cubic crystal system (like diamond and zincblende), the dielectric constants in all three crystal axes are equal.

Other groups and attributes for wurtzite

database{ …{ valence } } for wurtzite

A label allowing to group materials to prevent formation of unrealistic alloys. Only materials with corresponding labels can form an alloy.

value:

  • IV_IV for group IV materials (like Si, Ge, SiC, …)

  • III_V for III-V materials (like GaAs, AlP, …)

  • II_VI for II-VI materials (like ZnO, HgTe, …)

  • I_VII for I-VII materials (like CuCl, … )

database{ …{ mass_density{} } } for wurtzite

no information available

database{ …{ dielectric_consts{} } } for wurtzite

static_a

static or low frequency (\(\epsilon(\omega=0)\)) dielectric constant (perpendicular to hexagonal c axis). In a hexagonal crystal system the two dielectric constants perpendicular to the hexagonal c axis are equal.

type:

double

static_c

static or low frequency (\(\epsilon(\omega=0)\)) dielectric constant (along hexagonal c axis)

type:

double

optical_a

optical dielectric constant (perpendicular to hexagonal c axis)

type:

double

optical_c

optical dielectric constant (along to hexagonal c axis)

type:

double

Note

The optical dielectric constants (optical_a, optical_c) are currently not in use, but maybe they are necessary in the future for laser calculations.

The static dielectric constants enter the Poisson equation. They are also needed to calculate the optical absorption spectra and enter the equation for the exciton correction.