Data · dataset · 2022
Data for manuscript: Comment on “Two-dimensional Penta-like PdPSe with puckered pentagonal structure: A first-principle study [Phys. Chem. Chem. Phys., 2022, 24, 9990-9997]”
Listed in Teesside University Research Data Repository
Data for manuscript: Comment on “Two-dimensional Penta-like PdPSe with puckered pentagonal structure: A first-principle study [Phys.
Description
Chem. Chem.
Phys., 2022, 24, 9990-9997]” POSCAR and POTCAR are, respectively, energy minimized lattice and PBE/GGA potential files for the PdPSe monolayer in VASP native formats. PBE and HSE06 folders include electronic structure calculations results, find "vasprun.xml" The Sigma-vs-Concentration.zip contains the electrical conductivity as a function of carrier concentration at 300, 500 and 700 K The Seebeck-vs-Concentration.zip contains the Seebeck coefficient as a function of carrier concentration at 300, 500 and 700 K The KappaE-vs-Concentration.zip file contains the electronic thermal conductivity as a function of carrier concentration at 300, 500 and 700 K. AIMD.zip includes the AIMD input data and results with VASP software.
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Phononic-properties.zip includes data related to the phonon dispersion relations, with PHONOPY code.
Links
Where it is published
- DOI doi.org/10.17632/zfy4hkzp35.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Earth & Environmental Science
Provenance · 1 source records, 6 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/zfy4hkzp35.1 | 8 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |