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First-principles study on electron field emission from nanostructures

A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs atomic-like basis orbitals with large confinement radii and lithium anode to describe the electron density in the vacuum between the nanostructure tip and the anode, so takes the presence of emitted current into account. The simulation results on a capped single-walled carbon nanotube reproduce the experimental trend closely, in particular, the current saturation and the deviation from the Fowler-Nordheim behavior.