MaterialSpecificationsDatabase¶
Name |
Structure |
# atoms |
Calculator |
Calculate phonons |
Details |
---|---|---|---|---|---|
AlAs_216_DFT_SCAN |
AlAs |
216 |
LCAO |
Generally applicable high-precision parameters for defects in AlAs. |
|
AlN_300_DFT_SCAN |
AlN |
300 |
LCAO |
Generally applicable high-precision parameters for defects in AlN. |
|
Aluminum_256_DFT_SCAN |
Al |
256 |
LCAO |
Generally applicable high-precision parameters for defects in Aluminium. |
|
Cobalt_256_DFT_SCAN |
Co |
256 |
LCAO |
Generally applicable high-precision parameters for defects in Cobalt. |
|
Copper_256_DFT_SCAN |
Cu |
256 |
LCAO |
Generally applicable high-precision parameters for defects in Copper. |
|
GaAs_216_DFT_SCAN |
GaAs |
216 |
LCAO |
Generally applicable high-precision parameters for defects in GaAs. |
|
GaN_300_DFT_SCAN |
GaN |
300 |
LCAO |
Generally applicable high-precision parameters for defects in GaN. |
|
Germanium_216_DFT_SCAN |
Ge |
216 |
LCAO |
Generally applicable high-precision parameters for defects in Germanium. |
|
Gold_256_DFT_SCAN |
Au |
256 |
LCAO |
Generally applicable high-precision parameters for defects in Gold. |
|
HfO2_324_DFT_SCAN |
HfO2 |
324 |
LCAO |
Generally applicable high-precision parameters for defects in Hfo2. |
|
InAs_216_DFT_SCAN |
InAs |
216 |
LCAO |
Generally applicable high-precision parameters for defects in InAs. |
|
InP_216_DFT_SCAN |
InP |
216 |
LCAO |
Generally applicable high-precision parameters for defects in InP. |
|
Iridium_256_DFT_SCAN |
Ir |
256 |
LCAO |
Generally applicable high-precision parameters for defects in Iridium. |
|
Iron_250_DFT_SCAN |
Fe |
250 |
LCAO |
Generally applicable high-precision parameters for defects in Iron. |
|
MgO_216_DFT_SCAN |
MgO |
216 |
LCAO |
Generally applicable high-precision parameters for defects in MgO. |
|
Palladium_256_DFT_SCAN |
Pd |
256 |
LCAO |
Generally applicable high-precision parameters for defects in Palladium. |
|
Platinum_256_DFT_SCAN |
Pt |
256 |
LCAO |
Generally applicable high-precision parameters for defects in Platinum. |
|
Ruthenium_288_DFT_SCAN |
Ru |
288 |
LCAO |
Generally applicable high-precision parameters for defects in Ruthenium. |
|
SiC_2H_300_DFT_SCAN |
SiC |
300 |
LCAO |
Generally applicable high-precision parameters for defects in SiC_2H. |
|
SiC_4H_256_DFT_SCAN |
SiC |
256 |
LCAO |
Generally applicable high-precision parameters for defects in SiC_4H. |
|
SiC_6H_384_DFT_SCAN |
SiC |
300 |
LCAO |
Generally applicable high-precision parameters for defects in SiC_6H. |
|
SiO2_243_DFT_SCAN |
SiO2 |
243 |
LCAO |
Generally applicable high-precision parameters for defects in SiO2. |
|
Silicon_216_DFT_SCAN |
Si |
216 |
LCAO |
Generally applicable high-precision parameters for defects in Silicon. |
|
TaN_270_DFT_SCAN |
TaN |
270 |
LCAO |
Generally applicable high-precision parameters for defects in TaN. |
|
Tantalum_250_DFT_SCAN |
Ta |
250 |
LCAO |
Generally applicable high-precision parameters for defects in Tantalum. |
|
TiN_216_DFT_SCAN |
TiN |
216 |
LCAO |
Generally applicable high-precision parameters for defects in TiN. |
|
Titanium_200_DFT_SCAN |
Ti |
200 |
LCAO |
Generally applicable high-precision parameters for defects in Titanium. |
|
Tungsten_250_DFT_SCAN |
W |
250 |
LCAO |
Generally applicable high-precision parameters for defects in Tungsten. |
|
ZrO2_324_DFT_SCAN |
ZrO2 |
324 |
LCAO |
Generally applicable high-precision parameters for defects in ZrO2. |
|
Alumina |
Al2O3 |
240 |
TremoloX |
✓ |
|
Hafnia |
HfO2 |
96 |
TremoloX |
✓ |
|
Hafnia_MTP |
HfO2 |
96 |
TremoloX |
✓ |
|
Hafnia_cubic |
HfO2 |
24 |
TremoloX |
✓ |
|
Hafnia_orthorhombic |
HfO2 |
24 |
TremoloX |
✓ |
|
Hafnia_triclinic |
HfO2 |
102 |
TremoloX |
✓ |
|
Ruthenium_MTP |
Ru |
16 |
TremoloX |
✓ |
|
Scandium_MTP |
Sc |
16 |
TremoloX |
✓ |
|
Silica |
SiO2 |
72 |
TremoloX |
✓ |
|
Silica_Cristobalite |
SiO2 |
48 |
TremoloX |
✓ |
|
Silica_MTP |
SiO2 |
72 |
TremoloX |
✓ |
|
Silicon_Forcefield |
Si |
16 |
TremoloX |
✓ |
|
TitaniumNitride_MTP |
TiN |
64 |
TremoloX |
✓ |
|
Tungsten |
W |
8 |
TremoloX |
✓ |