Data · dataset · 2018
Atomic structures of semiconductor surfaces
Listed in Materials Cloud Archive
This entry includes the surface structures of some prototypical semiconductors obtained via structural optimizations using the PBE density functional.
Description
The structures were initially used for benchmarking ionization potentials calculated with hybrid density functionals and GW approximation. Seven semiconductor surfaces are provided in the form of Quantum ESPRESSO input: Si(111), C(111), GaAs(110), GaP(110), ZnSe(110), ZnO(10-10), and TiO2(110).
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/pmr1p-adk46 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:2018.0022/v1 ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/pmr1p-adk46 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- ionization potential · semiconductor · surface
- Inferred from text
- Elemental semiconductors 78%
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | pmr1p-adk46 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:field:401604 | enrichment · archive materialscloud org | taxonomy-embedding@1.1.0 | title+keywords+description (78%) |
| concepts[topic].invenio_subject:archive_materialscloud_org:ionization-potential | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:semiconductor | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:surface | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |