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Electronic and transport properties of a short Ni nanowire suspended between two semi-infinite ferromagnetic Ni leads are explored in the framework of density-functional theory. The spin-dependent ballistic conductance of the nanowire is calculated using a scattering-based approach and the Landauer-Buttiker formula. The total calculated conductance in units of $G_0 = 2e^2/h$ is around 1.6, in fairly good agreement with the broad peak observed around 1.5 for the last conductance step in break junctions. Separating contributions from different spins, we find nearly 0.5 $G_0$ from the majority spin $s$-like channel, whereas the remaining minority spin conductance of 1.1 $G_0$ contains significant contributions from several $d$ states, but much less than 0.5 $G_0$ from $s$ states. The influence of the structural relaxation on the magnetic properties and the ballistic conductance of the nanowire is also studied.
The scattering-based approach for calculating the ballistic conductance of open quantum systems is generalized to deal with magnetic transition metals as described by ultrasoft pseudo-potentials. As an application we present quantum-mechanical conduc
The influence of local oxidation in silicon nanowires on hole transport, and hence the effect of varying the oxidation state of silicon atoms at the wire surface, is studied using density functional theory in conjunction with a Greens function scatte
We present a study of the elongation and rupture of gold-silver alloy nanowires. Atomistic details of the evolution were derived from time-resolved atomic resolution transmission electron microscopy and molecular dynamics simulations. The results sho
We have analyzed the atomic arrangements and quantum conductance of silver nanowires generated by mechanical elongation. The surface properties of Ag induce unexpected structural properties, as for example, predominance of high aspect ratio rod-like
Semiconductor nanowires have opened new research avenues in quantum transport owing to their confined geometry and electrostatic tunability. They have offered an exceptional testbed for superconductivity, leading to the realization of hybrid systems