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Cite this dataset
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
Cite this dataset
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/bdd0d26bThis dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
adatoms on single-layer graphene PRR2021
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.
Dataset authors
Anastasiia Skurativska, Stepan S. Tsirkin, Fabian D Natterer, Titus Neupert, Mark H Fischer
Publication
http://doi.org/10.1103/PhysRevResearch.3.L032003
Original data link
https://doi.org/10.24435/materialscloud:bj-bh
License
CC-BY-4.0
Number of unique molecular configurations
18
Number of atoms
774
Elements included
C, Cr, Ir, Mo, Nb, Os, Re, Rh, Ru, Ta, W
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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