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Zinc blende
Wurtzite

This is the old documentation. Here's the link to the new documentation.

Database

The following zincblende (cubic crystal structure) and wurtzite (hexagonal crystal structure) materials are implemented in the material database database_nnp.in.

Synonyms are supported such as

  • Si(1-x)Ge(x)
    Ge(x)Si(1-x)    #
    equivalent to Si(1-x)Ge(x)
    Si(x)Ge(1-x)    #
    equivalent to Si(1-x)Ge(x) but x and y are defined differently, i.e. exchanged.
    Ge(1-x)Si(x)    #
    equivalent to Si(1-x)Ge(x) but x and y are defined differently, i.e. exchanged.
  • Sapphire instead of Al2O3.

 

The following list is not complete. The actual dabase database_nnp.in contains even more materials.

Group IV materials

Si
Ge
Si1-xGex               Synonyms are supported such as SixGe1-x.
SiC
SiO2                    Note: SiO2 is hexagonal (wurtzite) and not cubic (zincblende).

 

III-V materials

Arsenides
GaAs
AlAs
InAs

Phophides
GaP                    Note: GaP does not have an X valley, it has a DELTA valley.
AlP
InP

Antimonides
GaSb
AlSb
InSb

Nitrides
GaN (wurtzite), GaN_zb (zincblende)
AlN (wurtzite), AlN (zincblende)
InN (wurtzite), InN (zincblende)

 

Ternaries

Arsenides
AlxGa1-xAs
InxGa1-xAs
InxAl1-xAs

Phophides
GaxIn1-xP
AlxIn1-xP
AlxGa1-xP

Antimonides
GaxIn1-xSb
AlxIn1-xSb
AlxGa1-xSb

Arsenides antimonides
GaAs1-xSbx
InAsxSb1-x
AlAsxSb1-x

Arsenides phosphides
GaAs1-xPx
InAsxP1-x
AlAsxP1-x

Phosphides antimonides
GaPxSb1-x
InPxSb1-x
AlPxSb1-x

Nitrides
InxGa1-xN (wurtzite), InxGa1-xN_zb (zincblende)
AlxGa1-xN (wurtzite), AlxGa1-xN_zb (zincblende)
AlxIn1-xN (wurtzite), AlxIn1-xN_zb (zincblende)

Dilute nitrides
GaAs1-xNx
InAs1-xNx
InP1-xNx
GaP1-xNx
InSb1-xNx

 

III-III-III-V Quaternaries

AlxGayIn1-x-yN (wurtzite), AlxGayIn1-x-yN_zb (zincblende)
AlxGayIn1-x-yP
AlxGayIn1-x-yAs
AlxGayIn1-x-ySb

 

III-V-V-V Quaternaries

AlAsxSbyP1-x-y
GaAsxSbyP1-x-y
InAsxSbyP1-x-y

 

III-III-V-V Quaternaries

GaxIn1-xAsyP1-y
InxGa1-xAsyN1-y
GaxIn1-xAsySb1-y
AlxGa1-xAsySb1-y
InxAl1-xAsySb1-y
AlxGa1-xAsyP1-y

 

III-III-V-V Quinternaries

AlxGayIn1-x-yAszSb1-z
ScxInyAlzGa1-x-y-zN

 

II-VI

ZnO
MgO
CdO
HgTe
CdTe
MgTe
ZnSe
ZnTe
MgSe
CdSe
BeSe
MnSe
MnTe
ZnS
CdS
MgxZn1-xO
CdxZn1-xO
BexZn1-xSe
ZnSxSe1-x
Zn1-xMgxS
CdxZn1-xSe
CdxZn1-xTe
Hg1-xCdxTe
Cd1-xMgxTe
Cd1-xMnxTe
Cd1-xMnxSe
Zn1-xMnxTe
Zn1-xMnxSe
ZnxCd1-xS

I-VII

...

 

"Exotic" materials

Air (air)
Air_wz
Al2O3 (sapphire)