Data · dataset · 2025
Lattice thermal conductivity of SiC in biphenylene network: a first-principles study
Listed in ScienceDB
The first-principles calculations based on density functional theory (DFT) were performed using the Vienna Ab initio Simulation Package (VASP) .
Description
Structural optimization was carried out with the generalized gradient approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) formulation for the exchange-correlation functional . The plane-wave cutoff energy for structure optimization was set to 500 eV.
During structural relaxation, a k-point grid of 6×4×1 was adopted for Brillouin zone integration. Phonon dispersion spectra were calculated using the Phonopy package, while lattice thermal conductivity was calculated with the ShengBTE code . Both second-order and third-order interatomic force constants (IFCs) were determined through the finite displacement method.
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The second-order IFCs within the harmonic approximation were calculated using a 5 × 3 × 1 supercell with a 1 ×1× 1 k-point mesh. For the third-order IFCs beyond the harmonic approximation , calculations were performed using a 5×3×1 supercell configuration.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.29156 ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Density functional theory 75% · Simulation 75%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.29156 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[method].local:method:dft | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[method].local:method:simulation | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/rights |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |