$default-materials¶
Default materials.
$default-materials required material-name character required material-type character required material-model character required material-property character optional $end_default-materials required
Explanation of specifiers.
- material-name
- type:
character
- presence:
required
- value:
e.g.
Si
An arbitrary name can be chosen, e.g. Si or silicon.
- material-type
- type:
character
- presence:
required
- value:
e.g.
Si-zb-default
The material parameters of Si-zb-default have to be defined in the database.
- material-model
- type:
character
- presence:
required
- value:
binary-zb-default,binary-wz-default,ternary-zb-default,ternary-wz-default; not supported yet:quaternary-wz-default
Zinc blende (zb) and wurtzite (wz) binary and ternary alloys are supported. Materials with diamond crystal structure can be specified using zinc blende. SiGe alloys are called “ternaries” even if only two atoms are involved.
For alloys (ternaries) only.
- material-property
- type:
character
- presence:
optional
- value:
swap-(x)-and-(1-x)
If material is a ternary material, this value can be set to swap-(x)-and-(1-x).
This allows to specify 2 different types of SiGe alloys that contain the same material parameters but \(x\) and \(y=(1-x)\) are interchanged.
material-name = Si(1-x)Ge(x) material-type = Si(1-x)Ge(x)-zb-default material-model = ternary-zb-default material-name = Si(x)Ge(1-x) material-type = Si(1-x)Ge(x)-zb-default material-model = ternary-zb-default material-property = swap-(x)-and-(1-x)
Here, material-name is swapped but both refer to the same material-type.
You can also define your own materials, e.g. GaAs with parameters for 4 K,
or explicit parameters for a ternary, e.g. Al(x)In(1-x)P with a fixed value of x=0.52: Al0.52In 0.48P
material-name = GaAs-4K material-model = binary-zb-default material-type = GaAs-4K-zb-default material-name = Al0.52In0.48P material-model = binary-zb-default material-type = Al0.52In0.48P-zb-default
Further examples
!---------------------------------------------------------------! $default-materials material-name = Si material-type = Si-zb-default material-model = binary-zb-default !------------------------------------------------------------------------------------------------------------------ ! 'alias' materials: Here, we specify 4 different types of AlGaAs alloy that contain the same material parameters. !------------------------------------------------------------------------------------------------------------------ material-name = Al(x)Ga(1-x)As material-type = Al(x)Ga(1-x)As-zb-default material-model = ternary-zb-default material-name = Ga(1-x)Al(x)As material-type = Al(x)Ga(1-x)As-zb-default material-model = ternary-zb-default material-name = Al(1-x)Ga(x)As material-type = Al(x)Ga(1-x)As-zb-default material-model = ternary-zb-default material-property = swap-(x)-and-(1-x) material-name = Ga(x)Al(1-x)As material-type = Al(x)Ga(1-x)As-zb-default material-model = ternary-zb-default material-property = swap-(x)-and-(1-x) material-name = Al(x)Ga(1-x)N material-type = Al(x)Ga(1-x)N-wz-default material-model = ternary-wz-default $end_default-materials !---------------------------------------------------------------!