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Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms
(2013)
The electronic and magnetic properties of graphitic carbon nitride (g-C4N3) in both its bulk and confined form are investigated by using density functional theory. Our calculations show that the 2pz orbital of the carbon ...
Origin of the transition voltage in gold-vacuum-gold atomic junctions
(2013)
The origin and the distance dependence of the transition voltage of gold–vacuum–gold junctions are investigated by employing first-principles quantum transport simulations. Our calculations show that atomic protrusions ...
Coexistance of Giant Tunneling Electroresistance and Magnetoresistance in an All-Oxide Composite Magnetic Tunnel Junction
(2012)
We propose, by performing advanced
ab initio
electron transport calculations, an all-oxide composite
magnetic tunnel junction, within which both large tunneling magnetoresistance (TMR) and tunneling
electroresistance ...
Anomalous length dependence of conductance of aromatic nanoribbons with amine anchoring groups
(2012)
Two sets of aromatic nanoribbons, based around a common hexagonal scaffolding, with single and dual terminal amine groups have been considered as potential molecular wires in a junction formed by gold leads. Charge transport ...
Interface and transport properties of Fe/V/MgO/Fe and Fe/V/Fe/MgO/Fe magnetic tunneling junctions
(2009)
The interface and transport properties of Fe/V/MgO/Fe and Fe/V/Fe/MgO/Fe magnetic tunneling junctions
are investigated by using density-functional theory and nonequilibrium Green?s-function methods. Bader
analysis reveals ...
Electron transport across electrically switchable magnetic molecules
(2009)
We investigate the electron-transport properties of a model magnetic molecule formed by two magnetic
centers whose exchange coupling can be altered with a longitudinal electric field. In general, we find a negative
differential ...
Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes
(2012)
The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue ...