Dataset
adatoms_on_single-layer_graphene_PRR2021
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| Name | adatoms_on_single-layer_graphene_PRR2021 |
|---|---|
| Extended ID | adatoms_on_single-layer_graphene_PRR2021__Skurativska-Tsirkin-Natterer-Neupert-Fischer__DS_08feepssbuq5_0 |
| Description | This dataset consists of graphene superlattices with tungsten adatoms with properties calculated at the DFT level of theory. The authors modeled the placement of tungsten adatoms on a graphene monolayer. The resulting superlattice structures were then used to calculate electronic band structure and phonon dispersion relations. The dataset was used to investigate the effect of adatom placement on electronic band structure and phonon dispersion relations of graphene superlattices. The creation of the dataset involved the following steps: 1. Selection of the graphene monolayer as the starting point for the superlattice construction. 2. Placement of tungsten adatoms in the center of the unit cell 3. Calculation of the electronic structure and other properties of the resulting superlattice using DFT. 4. Generation of a set of reduced Brillouin zones representing the symmetry of the superlattice. 5. Calculation of the electronic band structure and phonon dispersion relations for each superlattice structure in the dataset. |
| Authors |
Anastasiia Skurativska Stepan S. Tsirkin Fabian D Natterer Titus Neupert Mark H Fischer |
| DOI |
10.60732/bdd0d26b
https://commons.datacite.org/doi.org/10.60732/bdd0d26b https://doi.datacite.org/dois/10.60732%2Fbdd0d26b https://doi.org/10.60732/bdd0d26b Cite as: Skurativska, A., Tsirkin, S. S., Natterer, F. D., Neupert, T., and Fischer, M. H. "adatoms on single-layer graphene PRR2021." ColabFit, 2024. https://doi.org/10.60732/bdd0d26b. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (97.67%) Cr (0.13%) Ir (0.13%) Mo (0.26%) Nb (0.13%) Os (0.13%) Re (0.13%) Rh (0.13%) Ru (0.13%) Ta (1.03%) W (0.13%) |
| Number of Configurations | 18 |
| Number of Atoms | 774 |
| Links |
https://doi.org/10.24435/materialscloud:bj-bh http://doi.org/10.1103/PhysRevResearch.3.L032003 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_08feepssbuq5_0 |
| Files | colabfitspec.json |
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