2007
DOI: 10.1021/nl0711054
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Nonequilibrium Quantum Transport Properties of a Silver Atomic Switch

Abstract: Combining nonequilibrium Green's function technique with density functional theory, electron transport, and structural properties of an Ag atomic switch through Ag2S have been investigated. We have found that an Ag atomic conductance channel in Ag2S is generated after structure optimization, resulting in large enhancement of the electron transmission coefficient at the Fermi level and metallic behavior of the Ag-Ag2S-Ag system. Such spontaneous metallization at the Ag-Ag2S interface may play an important role … Show more

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Cited by 58 publications
(44 citation statements)
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“…This agrees well with the two remarkably lowered bands in the band-structure plot, and is further verified by the non-equilibrium quantum transport calculations (Supplementary Fig. S3)2223, showing a small transmission coefficient at E F . Structurally, the creation and stabilization of the localized states are associated with the spontaneous lattice distortions (versus bulk), which are characterized by a substantial length imbalance for the La–Ti bonds (˜0.04 Å), accompanied by a considerable increase in distance between Ti1 (Ti2) and apical O ions (˜0.05 Å) and by a decrease (increase) of the in-plane Ti1–O (Ti2–O) distances ˜0.05 Å (˜0.04 Å) (Supplementary Fig.…”
Section: Discussionsupporting
confidence: 87%
See 1 more Smart Citation
“…This agrees well with the two remarkably lowered bands in the band-structure plot, and is further verified by the non-equilibrium quantum transport calculations (Supplementary Fig. S3)2223, showing a small transmission coefficient at E F . Structurally, the creation and stabilization of the localized states are associated with the spontaneous lattice distortions (versus bulk), which are characterized by a substantial length imbalance for the La–Ti bonds (˜0.04 Å), accompanied by a considerable increase in distance between Ti1 (Ti2) and apical O ions (˜0.05 Å) and by a decrease (increase) of the in-plane Ti1–O (Ti2–O) distances ˜0.05 Å (˜0.04 Å) (Supplementary Fig.…”
Section: Discussionsupporting
confidence: 87%
“…All atoms in the supercells were fully relaxed till the magnitude of force on each atom fell <0.05 eV Å −1 . Electron transport were calculated using the state-of-the-art quantum transport technique, that is, the fully self-consistent non-equilibrium Green's function method combined with the DFT22, which was implemented in the Atomistix Toolkit code23. The model used for calculating the transport can be schematically divided into the left semi-infinite electrode, scattering region and the right semi-infinite electrode (Supplementary Fig.…”
Section: Methodsmentioning
confidence: 99%
“…Though several intriguing results, both experimental 3,6-8 and theoretical, 9,10 have already been obtained concerning this switch, its actual working mechanism has not been well clarified yet. Accordingly, we measured the switching time of a Ag 2 S atomic switch with a nanogap as a function of bias voltage and temperature.…”
mentioning
confidence: 99%
“…We further calculated transport properties of these systems using the fully self-consistent nonequilibrium Green's function method combined with the DFT, 18 which is implemented in Atomistix Toolkit code. 19 Fig.…”
Section: Quantum Electron Transport Through Srtio 3 : Effects Of Dopamentioning
confidence: 99%