Platinum monatomic nanowires were predicted to spontaneously develop magnetism, involving a sizable orbital moment via spin orbit coupling, and a colossal magnetic anisotropy. We present here a fully-relativistic (spin-orbit coupling included) pseudo-potential density functional calculation of electronic and magnetic properties, and of Landauer ballistic conductance of Pt model nanocontacts consisting of short nanowire segments suspended between Pt leads or tips, reprented by bulk planes. Even if short, and despite the nonmagnetic Pt leads, the nanocontact is found to be locally magnetic with magnetization strictly parallel to its axis. Especially under strain, the energy barrier to flip the overall spin direction is predicted to be tens of meV high, and thus the corresponding blocking temperatures large, suggesting the use of static Landauer ballistic electrical conductance calculations. We carry out such calculations, to find that inclusion of spin-orbit coupling and of magnetism lowers the ballistic conductance by about $15\div20$% relative to the nonmagnetic case, yielding $ G\sim 2 G_0$ ($G_0=2e^2/h$), in good agreement with break junction results. The spin filtering properties of this highly unusual spontaneously magnetic nanocontact are also analysed.
We present model calculations for the Landauer conductance of tunnel junctions. The tunneling of free electrons through a rectangular potential barrier is considered. The conductance of a finite number of barriers was calculated using a transfer matrix method. The periodic arrangement of the same barriers was described by a Kronig-Penney model to calculate the band structure and from that the conductance of a point contact in the ballistic limit. The comparison of both results elucidated the importance of the boundary conditions. Caused by resonant scattering in the superlattice the conductanc…
Recent experiments showed that the last, single channel conductance step in monatomic gold contacts exhibits significant fluctuations as a function of stretching. From simulations of a stretched gold nanowire linked to deformable tips, we determine the distribution of the bond lengths between atoms forming the nanocontact and analyze its influence on the electronic conductance within a simplified single channel approach. We show that the inhomogeneous distribution of bond lengths can explain the occurrence and the 5% magnitude of conductance fluctuations below the quantum conductance unit $g_{…
We present a first-principles calculation of the electronic conduction properties of single-row sodium nanowires suspended between semi-infinite electrodes. The conductance of the nanowire is ~1 G0 (=2e^2/h) and oscillates with a two-atom period as the number of the atoms within the nanowire varies. Moreover, we observed bunches of high electron density with a two atom-lengths in the channel density distribution. The relation between the period of the conductance oscillation and the length of bunches are examined by using simplified models and is found to be largely affected by the characteris…
The electron-transport properties of single-row monoatomic nanowires made of 5$d$ elements are examined by first-principles calculations based on the density functional theory. We found that oscillation patterns with a period longer than two-atom length are dominant in the conductance of Ir and Pt monoatomic nanowires, although the transmission of the $s$-$d_{z^2}$ channel still exhibits even-odd oscillatory behavior. When the nanowires are deformed into zigzag configurations from the straight configuration, the oscillation behavior of the patterns with long periods changes and the oscillation…
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 sp…
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 w…
The approach proposed by Choi and Ihm for calculating the ballistic conductance of open quantum systems is generalized to deal with magnetic transition metals. The method has been implemented with ultrasoft pseudopotentials and plane wave basis set in a DFT-LSDA ab-initio scheme. We present the quantum-mechanical conductance calculations for monatomic Ni nanowire with a single spin reversal. We find that a spin reversal blocks the conductance of $d$ electrons at the Fermi energy of the Ni nanowire. On the other hand, two $s$ electrons (one per each spin) are perfectly transmitted in the whole …
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 wires. The structural behavior was used to understand the Ag quantum conductance data and the proposed correlation was confirmed by means of theoretical calculations. These results emphasize that the conductance of metal point contacts is determined by the preferred atomic structures and, that atomistic descriptions are essential to interpret the q…
We compute atomistically the heat conductance for ultra-thin pristine silicon nanowires (SiNWs) with diameters ranging from 1 to 5 nm. The room temperature thermal conductance is found to be highly anisotropic: wires oriented along the <110> direction have 50-75% larger conductance than wires oriented along the <100> and <111> directions. We show that the anisotropies can be qualitatively understood and reproduced from the bulk phonon band structure. Ab initio density functional theory (DFT) is used to study the thinnest wires, but becomes computationally prohibitive for larger diameters, wher…
Gold nanowires generated by mechanical stretching have been shown to adopt only three kinds of configurations where their atomic arrangements adjust such that either the [100], [111] or [110] zone axes lie parallel to the elongation direction. We have analyzed the relationship between structural rearrangements and electronic transport behavior during the elongation of Au nanowires for each of the three possibilities. We have used two independent experiments to tackle this problem, high resolution transmission high resolution electron microscopy to observe the atomic structure and a mechanicall…
We show that in a magnetic nanowire with double magnetic domain walls, quantum interference results in spin-split quasistationary states localized mainly between the domain walls. Spin-flip-assisted transmission through the domain structure increases strongly when these size-quantized states are tuned on resonance with the Fermi energy, e.g. upon varying the distance between the domain walls which results in resonance-type peaks of the wire conductance. This novel phenomena is shown to be utilizable to manipulate the spin density in the domain vicinity. The domain walls parameters are readily …
Structural transformations, electronic spectra and ballistic transport in pulled gold nanowires are investigated with ab initio simulations, and correlated with recent measurements. Strain-induced yield of an initial double-strand wire results first in formation of a bent-chain which transforms upon further elongation to a linear atomic chain exhibiting dimerized atomic configurations. These structures are stabilized by directional local bonding with spd-hybridization. The conductance of the initial double-stranded contact is close to 2g_0 and it drops sharply to 1g_0 during the transformation…
The dissociation of H$_2$ molecules on stretched Au nanowires and its effect on the nanowire conductance are analyzed using a combination of Density Functional (DFT) total energy calculations and non-equilibrium Keldish-Green function methods. Our DFT simulations reproduce the characteristic formation of Au monoatomic chains with a conductance close to % the conductance quantum $G_0 = 2e^2/h$. These stretched Au nanowires are shown to be better catalysts for H$_2$ dissociation than Au surfaces. This is confirmed by the nanowire conductance evidence: while not affected practically by molecular …
The quantum transport properties of the ultrathin silver nanowires are investigated. For a perfect crystalline nanowire with four atoms per unit cell, three conduction channels are found, corresponding to three $s$ bands crossing the Fermi level. One conductance channel is disrupted by a single-atom defect, either adding or removing one atom. Quantum interference effect leads to oscillation of conductance versus the inter-defect distance. In the presence of multiple-atom defect, one conduction channel remains robust at Fermi level regardless the details of defect configuration. The histogram o…
Coherent twin boundaries form periodic lamellar twinning in a wide variety of semiconductor nanowires, and are often viewed as near-perfect interfaces with reduced phonon and electron scattering behaviors. Such unique characteristics are of practical interest for high-performance thermoelectrics and optoelectronics; however, insufficient understanding of twin-size effects on thermal boundary resistance poses significant limitations for potential applications. Here, using atomistic simulations and ab-initio calculations, we report direct computational observations showing a crossover from diffu…
Spin-density-functional calculations of tip-suspended gold chains, with molecular oxygen, or dissociated oxygen atoms, incorporated in them, reveal structural transitions for varying lengths. The nanowires exhibit enhanced strength for both oxygen incorporation modes, and upon stretching tip atoms join the wire. With incorporated molecular oxygen the wire conductance is about 1(2e2/h), transforming to an insulating state beyond a critical length. The nanowire conductance with embedded oxygen atoms is low, 0.2 (2e2/h), and it develops magnetic moments localized on the oxygens and the neighborin…
We have developed an efficient scalable kernel method for thermal transport in open systems, with which we have computed the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have devised scaling laws for transmission and reflection spectra, which allow us to predict the thermal resistance of bulk-nanowire interfaces with larger cross sections than those achievable with atomistic simulations. Our results indicate the characteristic size beyond which atomistic systems can be treated accurately by mesoscopic theories.
We present a theory of voltage-induced spin-transfer torques in ballistic non-collinear spin valves. The torkance on one ferromagnetic layer is expressed in terms of scattering coefficients of the whole spin valve, in analogy to the Landauer conductance formula. The theory is applied to Co/Cu/Ni(001)-based systems where long-range oscillations of the Ni-torkance as a function of Ni thickness are predicted. The oscillations represent a novel quantum size effect due to the non-collinear magnetic structure. The oscillatory behavior of the torkance contrasts a thickness-independent trend of the co…
Conductance histograms of work-hardened Al show a series up to 11 equidistant peaks with a period of 1.15 +/- 0.02 of the quantum conductance unit G_0 = 2e^2/h. Assuming the peaks originate from atomic discreteness, this agrees with the value of 1.16 G_0 per atom obtained in numerical calculations by Hasmy et al.
We report the experimental observation of variable range hopping conduction in focused-ion-beam (FIB) fabricated ultra-narrow nanowires of topological insulator (Bi2Se3). The value of the exponent in the hopping equation was extracted as ~ 1/2 for different widths of nanowires, which is the proof of the presence of Efros-Shklovskii hopping transport mechanism in a strongly disordered system. High localization lengths (0.5nm, 20nm) were calculated for the devices. A careful analysis of the temperature dependent fluctuations present in the magnetoresistance curves, using the standard Universal C…
We have mechanically fabricated a Pd nanowire in solution under electrochemical potential control. A clear feature appeared in the conductance histogram when the electrochemical potential of the Pd wire was kept at the hydrogen evolution potential. Conductance traces showed the Pd wire was stretched 0.4 nm in length just before breaking, suggesting that at least two Pd atoms might contribute to the formation of the Pd wire. The results indicate that a certain atomic configuration of the Pd nanowire is stabilized by hydrogen. We discuss the stabilization mechanism due to changes in bond strengt…
The effect of the domain wall (DW) on the conductance in a ballistic ferromagnetic nanowire (FMNW) is revisited by exploiting a specific perturbation theory which is effective for a thin DW; the thinness is often the case in currently interested conductance measurements on FMNWs. Including the Hund coupling between carrier spins and local spins in a DW, the conductance of a FMNW in the presence of a very thin DW is calculated within the Landauer-Büttiker formalism. It is revealed that the conductance plateaus are modified significantly, and the switching of the quantization unit from $e^2/h$ t…
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 Green's 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…
Monatomic nanowires of the nonmagnetic transition metals Ru, Rh, and Pd have been studied theoretically, using first-principles computational techniques, in order to investigate the possible onset of magnetism in these nanosystems. Our fully relativistic spin-polarized all-electron density functional calculations reveal the onset of Hund's rule magnetism in nanowires of all three metals, with mean-field moments of 1.1, 0.3, and 0.7 bohr magnetons, respectively, at the equilibrium bond length. An analysis of the band structures indicates that the nanocontact superparamagnetic state suggested by…
Nanowires of different nature have been shown to self-assemble as a function of stress at the contact between two macroscopic metallic leads. Here we demonstrate for gold wires that the balance between various metastable nanowire configurations is influenced by the microstructure of the starting materials and we discover a new set of periodic structures, which we interpret as due to the atomic discreteness of the contact size for the three principal crystal orientations.
Porous nanowires (NWs) with tunable thermal conductance are examined as a candidate for thermoelectric (TE) devices with high efficiency (ZT). Thermal conductance of porous Si and Ge NWs is calculated using the complete phonon dispersion obtained from a modified valence force field (MVFF) model. The presence of holes in the wires break the crystal symmetry which leads to the reduction in ballistic thermal conductance ($σ_{l}$). $[100]$ Si and Ge NWs show similar percentage reduction in $σ_{l}$ for the same amount of porosity. A 4nm $\times$ 4nm Si (Ge) NW shows $\sim$ 30% (29%) reduction in $σ…
Coherent quantum phase slips are expected to lead to a blockade of dc conduction in sufficiently narrow superconducting nanowires below a certain critical voltage. We present measurements of NbN nanowires in which not only is a critical voltage observed, but also in which this critical voltage may be tuned using a side-gate electrode. The critical voltage varies periodically as the applied gate voltage is varied. While the observations are qualitatively as expected for quantum interference between coherent quantum phase slip elements, the period of the tuning is orders of magnitude larger than…
There has been recent interest in superconductor-magnetic insulator hybrid Rashba nanowire setups for potentially hosting Majorana zero modes at smaller external Zeeman fields. Using the non-equilibrium Green's function technique, we develop a quantum transport model that accounts for the interplay between the quasiparticle dynamics in the superconductor-magnetic insulator bilayer structure and the transport processes through the Rashba nanowire. We provide an analysis of three-terminal setups to probe the local and non-local conductance in clean and disordered nanowires. We uncover the gap cl…
We have studied the effect of thermal effects on the structural and transport response of Ag atomic-size nanowires generated by mechanical elongation. Our study involves both time-resolved atomic resolution transmission electron microscopy imaging and quantum conductance measurement using an ultra-high-vacuum mechanically controllable break junction. We have observed drastic changes in conductance and structural properties of Ag nanowires generated at different temperatures (150 and 300 K). By combining electron microscopy images, electronic transport measurements and quantum transport calcula…
We report on low temperature (2-30K) electron transport and magneto-transport measurements of a chemically synthesized InAs nanowire. Both the temperature, T, and transverse magnetic field dependences of the nanowire conductance are consistent with the functional forms predicted in one-dimensional (1D) weak localization theory. By fitting the magneto-conductance data to theory, the phase coherence length of electrons is determined to be tens of nanometers with a T-1/3 dependence. Moreover, as the electron density is increased by a gate voltage, the magneto-conductance shows a possible signatur…
Theoretical research suggests a emergence of the Majorana bound states at the ends of the nanowires. Experimental verifications of said concept has already been executed, e.g., in superconductor/semiconductor nanowire devices where interplay between superconducting gap, spin-orbit coupling and external magnetic field allows for creation of zero-energy bound states. Recent experiments propose a topological phase diagram by local modification of the effective chemical potential. We discuss this possibility, using a model of experimental system in form of semi-infinite S/N junction. We calculate …
In this paper the influence of adsorbed hydrogen on the behavior of gold nanojunctions is investigated. It is found, that the hydrogen environment has a strong effect on the conductance of atomic-sized gold junctions, which is markedly reflected by the growth of an additional peak in the conductance histogram at 0.5 quantum unit, 2e^2/h. The statistical analysis of the conductance traces implies that the new peak arises due to the hydrogen-assisted distortion of atomic gold chains.
We report a new template electroplating method for fabricating reversible atomic contacts between a single nanowire and a macroscopic contact pad. In comparison to typical template methods using a standing-alone anode, we directly evaporate the anode on one of the porous membrane surfaces. Single nanowires, upon emerging from the pores, make reversible atomic contacts with the on-membrane anode via a self-terminating mechanism. Quantized conductance steps have been observed in a controlled fashion during deposition and dissolution. This method can potentially be applied for the controlled fabr…
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in devices differs significantly from that of suspended extended nanowires, due to phonon scattering at the contact interfaces. We show that thermal conductance and the phonon transport regime can be tuned from ballistic to diffusive by varying the surface roughness of the nanowires and their length. In devices containing short crystalline wires phonon tunneling…
The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron transport measurements at the single-molecule level. Experimental and theoretical work has shown that tunneling distance, HOMO-LUMO gap and molecular conformation influence electron transport in both saturated and pi-conjugated nanowires. However, there is relatively little experimental data on electron transport through fused aromatic rings. Here we show usi…
Nanowire networks are promising memristive architectures for neuromorphic applications due to their connectivity and neurosynaptic-like behaviours. Here, we demonstrate a self-similar scaling of the conductance of networks and the junctions that comprise them. We show this behavior is an emergent property of any junction-dominated network. A particular class of junctions naturally leads to the emergence of conductance plateaus and a "winner-takes-all" conducting path that spans the entire network, and which we show corresponds to the lowest-energy connectivity path. These results point to the …
Room temperature conductance-elongation curves of gold atomic wires are measured using a Scanning Tunnelling Microscope Break Junction technique. Landauer's conductance plateaus are individually identified and statistically analysed. Both the probabilities to observe, and the lengths of the two last plateaus (at conductance values close to 2e2/h and 4e2/h) are studied. All results converge to show that the occurrence of these two conductance plateaus on a conductance-elongation curve are statistically independent events.
In ferromagnetic nanostructures, the ballistic anisotropic magnetoresistance (BAMR) is a change in the ballistic conductance with the direction of magnetization due to spin-orbit interaction. Very recently, a directional dependent ballistic conductance has been predicted to occur in a number of newly synthesized nonmagnetic semiconducting nanostructures subject to externally applied magnetic fields, without necessitating spin-orbit coupling. In this article, we review past works on the prediction of this BAMR effect in core-shell nanowires and rolled-up nanotubes. This is complemented by new r…
