Dataset Open Access
Data publication: Impact of electronic correlations on high-pressure iron: insights from time-dependent density functional theory
Ramakrishna, Kushal;
Lokamani, Mani;
Baczewski, Andrew;
Vorberger, Jan;
Cangi, Attila
Simulation and literature data on the electrical and thermal conductivity of high-pressure iron. The raw simulation data was generated from time-dependent density functional theory calculations. Post-processing was applied to obtain the transport properties (conductivities) as described in the associated journal publication. The literature data was compiled from available publication data as referenced in the associated journal publication.
Files
(7.1 MB)
| Name | Size | |
|---|---|---|
|
Iron_TDDFT_ElecStructure_repo.tar.xz
md5:fc7859b302da05b996b08ff60bc6c0ce |
7.1 MB | Download |
662
74
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 662 | 662 |
| Downloads | 74 | 74 |
| Data volume | 526.5 MB | 526.5 MB |
| Unique views | 623 | 623 |
| Unique downloads | 64 | 64 |
- Publication date:
- October 6, 2023
- DOI:
-
- Keyword(s):
- Time-dpenedent density functional theory Electronic structure Electrical conductivity
- Related identifiers:
- Identical to:
https://www.hzdr.de/publications/Publ-37622 - Referenced by:
https://www.hzdr.de/publications/Publ-37621 - References:
10.1088/2516-1075/acfd75 - Communities:
- License (for files):
- Creative Commons Attribution 4.0 International