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Name adatoms_on_single-layer_graphene_PRR2021
Extended ID adatoms_on_single-layer_graphene_PRR2021_SkurativskaTsirkinNattererNeupertFischer__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

Cite as: Skurativska, A., Tsirkin, S. S., Natterer, F. D., Neupert, T., and Fischer, M. H. "adatoms on single-layer graphene PRR2021." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
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 Data Objects 29
Number of Configurations 18
Number of Atoms 774
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_08feepssbuq5_0
Files colabfitspec.json

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