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- W3100369538 endingPage "6164" @default.
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- W3100369538 abstract "Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such as surfaces, defects, interfaces, gates, and applied bias, on a atomistic, quantum-chemical level. Here we present a multi-scale method which enables calculations of electronic currents in two-dimensional devices larger than 100 nm$^2$, where multiple perturbed regions described by density functional theory (DFT) are embedded into an extended unperturbed region described by a DFT-parametrized tight-binding model. We explain the details of the method, provide examples, and point out the main challenges regarding its practical implementation. Finally we apply it to study current propagation in pristine, defected and nanoporous graphene devices, injected by chemically accurate contacts simulating scanning tunneling microscopy probes." @default.
- W3100369538 created "2020-11-23" @default.
- W3100369538 creator A5015903779 @default.
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- W3100369538 creator A5048975208 @default.
- W3100369538 creator A5060399266 @default.
- W3100369538 creator A5091801201 @default.
- W3100369538 date "2019-01-01" @default.
- W3100369538 modified "2023-09-30" @default.
- W3100369538 title "Multi-scale approach to first-principles electron transport beyond 100 nm" @default.
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- W3100369538 doi "https://doi.org/10.1039/c9nr00866g" @default.
- W3100369538 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30874281" @default.
- W3100369538 hasPublicationYear "2019" @default.
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