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Prominent nonequilibrium effects beyond the standard first-principles approach in nanoscale electronic devices

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Nanoscale Horiz., 2021, 6,801-808
DOI: 10.1039/D1NH00293G, Communication
Zhuoling Jiang, Kah-Meng Yam, Na Guo, Lishu Zhang, Lei Shen, Chun Zhang
With steady-state density functional theory (SS-DFT), we predict a novel type of nonequilibrium effect that is beyond the DFT based method, which explains ‘puzzling’ transport properties of silane molecules observed in experiments.
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