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Supercell-core software: A useful tool to generate an optimal supercell for vertically stacked nanomaterials

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dc.abstract.enVertically oriented materials, such as van der Waals heterostructures, which have novel hybrid properties, are crucial for fundamental scientific research and the design of new nano-devices. Currently, most available theoretical methods require applying a supercell approach with periodic boundary conditions to explore the electronic properties of such nanomaterials. Herein, we present supercell-core software, which provides a way to determine the supercell of non-commensurate lattices, in particular van der Waals heterostructures. Although this approach is very common, most of the reported work still uses supercells that are constructed “by hand” and on a temporary basis. The developed software is designed to facilitate finding and constructing optimized supercells (i.e., with small size and minimal strain accumulation in adjacent layers) of vertically stacked lattices. The developed software tool is accessible as open-source free software.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorNecio, Tomasz
dc.contributor.authorPopielska, Magdalena
dc.date.accessioned2024-01-26T09:21:34Z
dc.date.available2024-01-26T09:21:34Z
dc.date.issued2020
dc.description.financeŚrodki finansowe przyznane na realizację projektu w zakresie badań naukowych lub prac rozwojowych
dc.description.number10
dc.description.volume10
dc.identifier.doi10.1063/5.0023984
dc.identifier.issn2158-3226
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/121112
dc.identifier.weblinkhttp://aip.scitation.org/doi/pdf/10.1063/5.0023984
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofAIP Advances
dc.relation.pages105105
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleSupercell-core software: A useful tool to generate an optimal supercell for vertically stacked nanomaterials
dc.typeJournalArticle
dspace.entity.typePublication