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Heterostructural Rocksalt-Wurtzite Interfaces
Data and code accompanying the following publication:
Sharad Mahatara and Stephan Lany, "Heterostructural interface engineering for ultrawide gap nitrides from first principles: TaC/AlN and TaC/GaN rocksalt-wurtzite interfaces," Physical Review Applied 22, 054044 (2024). https://doi.org/10.1103/PhysRevApplied.22.054044
Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"019:20"
]
|
| contactPoint |
{
"fn": "Stephan Lany",
"@type": "vcard:Contact",
"hasEmail": "mailto:Stephan.Lany@nrel.gov"
}
|
| dataQuality |
true
|
| description | Data and code accompanying the following publication: Sharad Mahatara and Stephan Lany, "Heterostructural interface engineering for ultrawide gap nitrides from first principles: TaC/AlN and TaC/GaN rocksalt-wurtzite interfaces," Physical Review Applied 22, 054044 (2024). https://doi.org/10.1103/PhysRevApplied.22.054044 |
| distribution |
[
{
"@type": "dcat:Distribution",
"title": "Datasheet for the total film sheet energies of the TaC-AlN structures ",
"accessURL": "https://data.nrel.gov/system/files/252/1729650221-TaC-AlN_Etfs.xlsx",
"mediaType": "application/octet-stream",
"description": "Datasheet for the total film sheet energies of the TaC-AlN structures "
},
{
"@type": "dcat:Distribution",
"title": "Datasheet for the total film sheet energies of the TaC-GaN structures ",
"accessURL": "https://data.nrel.gov/system/files/252/1729650221-TaC-GaN_Etfs.xlsx",
"mediaType": "application/octet-stream",
"description": "Datasheet for the total film sheet energies of the TaC-GaN structures "
},
{
"@type": "dcat:Distribution",
"title": "Computer code for sampling stacking sequences at the rocksalt (111) - wurtzite (0001) interface ",
"accessURL": "https://data.nrel.gov/system/files/252/1729650221-rswzif_code.tar.gz",
"mediaType": "application/octet-stream",
"description": "Computer code for sampling stacking sequences at the rocksalt (111) - wurtzite (0001) interface "
},
{
"@type": "dcat:Distribution",
"title": "Atomic structure files for the initial and the final (DFT relaxed) structures for the TaC/AlN and TaC/GaN interfaces",
"accessURL": "https://data.nrel.gov/system/files/252/1729650221-rswzif_structures.tar.gz",
"mediaType": "application/octet-stream",
"description": "Atomic structure files for the initial and the final (DFT relaxed) structures for the TaC/AlN and TaC/GaN interfaces"
}
]
|
| identifier | https://data.openei.org/submissions/8298 |
| issued | 2024-10-23T21:41:29Z |
| keyword |
[
"atomic structure",
"density functional theory",
"interfaces",
"wide-gap materials"
]
|
| landingPage | https://data.nrel.gov/submissions/252 |
| license | https://creativecommons.org/licenses/by/4.0/ |
| modified | 2025-01-13T17:54:39Z |
| programCode |
[
"019:009",
"019:023"
]
|
| projectNumber | ERW6548 |
| projectTitle | |
| publisher |
{
"name": "National Renewable Energy Laboratory",
"@type": "org:Organization"
}
|
| title | Heterostructural Rocksalt-Wurtzite Interfaces |
