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Register a new userBallistic Conductance in Oxidized Si Nanowires
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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 scattering method. For silicon nanowires with growth direction along [110] and diameters of a few nanometers, it is found that the introduction of oxygen bridging and back bonds does not significantly degrade hole transport for voltages up to several hundred millivolts relative to the valence band edge. As a result, the mean free paths are comparable to or longer than the wire lengths envisioned for transistor and other nanoelectronics applications. Transport along [100]-oriented nanowires is less favorable, thus providing an advantage in terms of hole mobilities for [110] nanowire orientations, as preferentially produced in some growth methods.
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We present a simple model to describe the lowest-subbands surface scattering in locally oxidized silicon nanowires grown in the [110] direction. To this end, we employ an atomistically scaled effective mass model projected from a three-dimensional effective mass equation and apply a quantum transport formalism to calculate the conductance for typical potential profiles. Comparison of our results with hole-transport calculations using atomistic models in conjunction with density functional theory (DFT) points to an intra-subband scattering mechanism from a potential well.
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 conductance calculations for monatomic Co and Ni nanowires with a magnetization reversal. We find that in both Co and Ni nanowires, at the Fermi energy, the conductance of $d$ electrons is blocked by a magnetization reversal, while the $s$ states (one per spin) are perfectly transmitted. $d$ electrons have a non-vanishing transmission in a small energy window below the Fermi level. Here, transmission is larger in Ni than in Co.
We carry out a first-principles density functional study of the interaction between a monatomic Pt wire and a CO molecule, comparing the energy of different adsorption configurations (bridge, on top, substitutional, and tilted bridge) and discussing the effects of spin-orbit (SO) coupling on the electronic structure and on the ballistic conductance of two of these systems (bridge and substitutional). We find that, when the wire is unstrained, the bridge configuration is energetically favored, while the substitutional geometry becomes possible only after the breaking of the Pt-Pt bond next to CO. The interaction can be described by a donation/back-donation process similar to that occurring when CO adsorbs on transition-metal surfaces, a picture which remains valid also in presence of SO coupling. The ballistic conductance of the (tipless) nanowire is not much reduced by the adsorption of the molecule on the bridge and on-top sites, but shows a significant drop in the substitutional case. The differences in the electronic structure due to the SO coupling influence the transmission only at energies far away from the Fermi level so that fully- and scalar-relativistic conductances do not differ significantly.
Ferromagnetic materials exhibiting low magnetic damping ($alpha$) and moderately high saturation magnetization are required from the viewpoints of generation, transmission and detection of spin wave. Since spin-to-charge conversion efficiency is another important parameter, high spin mixing conductance ($g_{r}^{uparrow downarrow}$) is the key for efficient spin-to-charge conversion. Full Heusler alloys e.g. $Co_2Fe_{0.4}Mn_{0.6}Si$ (CFMS), which are predicted to be 100$%$ spin polarized, possess low $alpha$. However, the $g_{r}^{uparrow downarrow}$ at the interface between CFMS and a paramagnet has not fully been understood. Here, we report the investigations of spin pumping and inverse spin Hall effect in $CFMS/Pt$ bilayers. Damping analysis indicates the presence of significant spin pumping at the interface of CFMS and Pt, which is also confirmed by the detection of inverse spin Hall voltage. We show that in CFMS/Pt the $g_{r}^{uparrow downarrow}$ (1.77$times$10$^{20}$m$^{-2}$) and interface transparency (84$%$) are higher compared to values reported for other ferromagnet/heavy metal systems.
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