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 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%) Methods: DFT-PBE Software: VASP Number of Configurations: 18 Number of Atoms: 774 Publication Link: http://doi.org/10.1103/PhysRevResearch.3.L032003 Data Source Link: https://doi.org/10.24435/materialscloud:bj-bh