Name: adatoms on single-layer graphene PRR2021
License: CC-BY-4.0

Dataset

adatoms_on_single-layer_graphene_PRR2021

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 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.
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
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)
Data Objects	DO_427874495437538166 DO_1230705509256885688 DO_833203746332571350 DO_1842851007441538199 DO_16432820707305573 DO_371049163014311339 DO_69279326779191314 DO_1633162298964438722 DO_502392433047407311 DO_1723524317746217268 DO_644312511031553799 DO_854690882829775643 DO_373831621769649072 DO_411967805778117495 DO_1427752896198975961 DO_922512312286863540 DO_1256943175043461203 DO_1066053915328853980 DO_1017933822313156884 DO_1627483006190120979 DO_1035541438781059596 DO_969928277262149870 DO_1097114569916716689 DO_453014602409315770 DO_503354762228340276 DO_1425370842189771621 DO_1107433518308797102 DO_448833741641241897 DO_638766715079411196
ColabFit ID	DS_08feepssbuq5_0
Files	colabfitspec.json

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