Related papers: First-principles investigation of spin polarized c…
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…
Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are…
We demonstrate a theoretical analysis concerning the geometrical structures and electrical conduction of infinite monatomic gold and aluminum wires in the process of their elongation, based on first-principles molecular-dynamics simulations…
We present first principles calculations based on density functional theory for the conductance of monatomic Al wires between Al(111) electrodes. In contrast to the even-odd oscillations observed in other metallic wires, the conductance of…
We investigate linear and nonlinear transport across single-walled carbon nanotube quantum dots weakly coupled to spin-polarized leads. We consider tubes of finite length and small diameter, where not only forward scattering contributions…
Using spin density functional theory we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic…
We present a general formulation of spin-dependent transport through a clean one-dimensional interacting quantum wire or carbon nanotube, connected to non-collinear ferromagnets via tunnel junctions. We show that the low energy description…
We present a first-principles study of a coherent relationship between the optimized geometry and conductance of a three-aluminum-atom wire during its elongation process. Our simulation employs the most definite model including…
We describe the transport properties of a 5 $\mu$m long one-dimensional (1D) quantum wire. Reduction of conductance plateaux due to the introduction of weakly disorder scattering are observed. In an in-plane magnetic field, we observe…
We have measured the effect of bonding of a CO molecule on the conductance of Au, Cu, Pt, and Ni atomic contacts at 4.2 K. When CO gas is admitted to the metal nano contacts, a conductance feature appears in the conductance histogram near…
We study the transport of electrons through a long quantum wire connecting two bulk leads. As the electron density in the wire is lowered, the Coulomb interactions lead to short-range crystalline ordering of electrons. In this Wigner…
An atomic carbon chain joining two graphene flakes was recently realized in a ground-breaking experiment by Jin {\it et al.}, Phys. Rev. Lett. {\bf 102}, 205501 (2009). We present {\it ab initio} results for the electron transport…
We report ab initio calculations of spin-dependent transport in single atomic carbon chains bridging two zigzag graphene nanoribbon electrodes. Our calculations show that carbon atomic chains coupled to graphene electrodes are perfect…
We present first-principles calculations for the transport properties of monoatomic Al wires sandwiched between Al(100) electrodes. The conductance of the monoatomic Al wires oscillates with the number of the constituent atoms as a function…
We analyze the spin transport through a finite-size one-dimensional interacting wire connected to noninteracting leads. By combining renormalization-group arguments with other analytic considerations such as the memory function technique…
We present a first-principles study on the spin denpendent conductance of five single-atom magnetic junctions consisting of a magnetic tip and an adatom adsorbed on a magnetic surface, i.e., the Co-Co/Co(001) and Ni-X/Ni(001) (X=Fe, Co, Ni,…
One of the important issues of molecular spintronics is the control and manipulation of charge transport and, in particular, its spin polarization through single-molecule junctions. Using $ab$ $initio$ calculations, we explore…
Motivated by recent experiments of successfully carving out stable carbon atomic chains from graphene, we investigate a device structure of a carbon chain connecting two zigzag graphene nanoribbons with highly tunable spin-dependent…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
We study electron transport in quasi-one-dimensional wires at relatively weak electrostatic confinements, where the Coulomb interaction distorts the ground state, leading to the bifurcation of the electronic system into two rows. Evidence…