Effect of impurities on charge and heat transport in tubular nanowires.

We calculate the charge and heat currents carried by electrons, originating from a temperature gradient and a chemical potential difference between the two ends of tubular nanowires with different geometries of the cross-sectional areas: circular, square, triangular, and hexagonal. We consider nanowires based on InAs semiconductor material, and use the Landauer-Büttiker approach to calculate the transport quantities. We include impurities in the form of delta scatterers and compare their effect for different geometries. The results depend on the quantum localization of the electrons along the edges of the tubular prismatic shell. For example, the effect of impurities on the charge and heat transport is weaker in the triangular shell than in the hexagonal shell, and the thermoelectric current in the triangular case is several times larger than in the hexagonal case, for the same temperature gradient.

Flux-periodic oscillations in proximitized core-shell nanowires.

Flux-periodic oscillations of the superconducting gap in proximitized core-shell nanowires are explored. Periodicity of oscillations in the energy spectrum of a cylindrical nanowire is compared with nanowires having hexagonal and square cross-section geometry, along with the effects of Zeeman and Rashba spin-orbit interaction. A transition betweenh/eandh/2eperiodicity is found and shown to be dependent on the chemical potential, with correspondence to degeneracy points of the angular momentum quantum number. For a thin shell of a square nanowire, solelyh/eperiodicity is found in the infinite wire spectrum and shown to result from energy separation between the lowest groups of excited states.

Thermoelectric properties of tubular nanowires in the presence of a transverse magnetic field.

We calculate the charge and heat current associate with electrons, generated by a temperature gradient and chemical potential difference between two ends of a tubular nanowire of 30 nm radius in the presence of an external magnetic field perpendicular to its axis. We consider a nanowire based on a semiconductor material, and use the Landauer-Büttiker approach to calculate the transport quantities. We obtain the variation of the Seebeck coefficient (S), thermal conductivity (κ), and the figure of merit (ZT), with respect to the temperature up to 20 K, and with the magnetic field up to 3 T. In particular we show that the Seebeck coefficient can change sign in this domain of parameters. In addition κ and ZT have oscillations when the magnetic field increases. These oscillations are determined by the energy spectrum of the electrons.

Majorana zero modes in nanowires with combined triangular and hexagonal geometry.

The effects of geometry on the hosting of Majorana zero modes are explored in core-shell nanowires with a hexagonal core and a triangular shell, and vice versa. The energy interval separating electronic states localized in the corners from states localized on the sides of the shell is shown to be larger for a triangular nanowire with a hexagonal core, than a triangular one. We build the topological phase diagram for both cases and compare them to earlier work on prismatic nanowires with matching core and shell geometry. We suggest that a dual core nanowire is needed to allow for braiding operations of Majorana zero modes at the nanowire end plane.

Reversal of Thermoelectric Current in Tubular Nanowires.

We calculate the charge current generated by a temperature bias between the two ends of a tubular nanowire. We show that in the presence of a transversal magnetic field the current can change sign; i.e., electrons can either flow from the hot to the cold reservoir, or in the opposite direction, when the temperature bias increases. This behavior occurs when the magnetic field is sufficiently strong, such that Landau and snaking states are created, and the energy dispersion is nonmonotonic with respect to the longitudinal wave vector. The sign reversal can survive in the presence of impurities. We predict this result for core-shell nanowires, for uniform nanowires with surface states due to the Fermi level pinning, and for topological insulator nanowires.

Lead Green's functions from quadratic eigenvalue problems without mode velocity calculations.

In quantum transport calculations, the proper handling of incoming and outgoing modes for retarded Green's functions is achieved via the lead self-energies. Computationally efficient and accurate methods to calculate the self-energies are thus very important. Here we present an alternative method for calculating lead self-energies which improves on a standard approach to solving quadratic eigenvalue problems that arise in quantum transport modeling. The method is based on a perturbative analysis of the generalized Schur decomposition to determine the relevant set of eigenvalues for transmitting modes. This allows us to circumvent finding the velocities of the modes (left- or right-moving) that are needed in order to calculate the lead Green's function from translationally invariant Green's functions. This saves computational time irrespective of the value of the imaginary part added to the energy. We compare our method with two existing methods-a popular iterative method and a standard eigenvalue method that explicitly calculates the velocities of the propagating modes. Our comparison shows that both eigenvalue methods are more robust than the iterative method. Furthermore, the comparison also shows that above a small threshold of propagating modes, the standard eigenvalue method requires extra computation time over our perturbation method. This excess of computation time grows linearly with the number of propagating modes.

Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains.

In hydrogen-bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the influence of nuclear quantum effects on the strength of hydrogen bonds with resulting structural and electronic implications remains elusive, leaving opportunities for deeper understanding to harness their fascinating properties. We studied hydrogen-bonded one-dimensional quinonediimine molecular networks which may adopt two isomeric electronic configurations via proton transfer. Herein, we demonstrate that concerted proton transfer promotes a delocalization of π-electrons along the molecular chain, which enhances the cohesive energy between molecular units, increasing the mechanical stability of the chain and giving rise to distinctive electronic in-gap states localized at the ends. These findings demonstrate the identification of a class of isomeric hydrogen-bonded molecular systems where nuclear quantum effects play a dominant role in establishing their chemical and physical properties. This identification is a step toward the control of mechanical and electronic properties of low-dimensional molecular materials via concerted proton tunneling.

Thermoelectric current in topological insulator nanowires with impurities.

In this paper we consider charge current generated by maintaining a temperature difference over a nanowire at zero voltage bias. For topological insulator nanowires in a perpendicular magnetic field the current can change sign as the temperature of one end is increased. Here we study how this thermoelectric current sign reversal depends on the magnetic field and how impurities affect the size of the thermoelectric current. We consider both scalar and magnetic impurities and show that their influence on the current are quite similar, although the magnetic impurities seem to be more effective in reducing the effect. For moderate impurity concentration the sign reversal persists.

Asymmetric Landau bands due to spin-orbit coupling.

We show that the Landau bands obtained in a two-dimensional lateral semiconductor superlattice with spin-orbit coupling (SOC) of the Rashba/Dresselhaus type, linear in the electron momentum, placed in a tilted magnetic field, do not follow the symmetry of the spatial modulation. Moreover, this phenomenology is found to depend on the relative tilt of magnetic field and on the SOC type: (a) when only Rashba SOC exists and the magnetic field is tilted in the direction of the superlattice (b) Dresselhaus SOC exists and the magnetic field is tilted in the direction perpendicular to the superlattice. Consequently, measurable properties of the modulated system become anisotropic in a tilted magnetic field when the field is conically rotated around the z axis, at a fixed polar angle, as we demonstrate by calculating the resistivity and the magnetization.

Magnetic field dependence of non-local lateral spin-valve signals beyond the Hanle effect.

We present a theoretical model of spin transport in metallic lateral valves that takes into account spin scattering on magnetic impurities. We show that the model agrees with recent experimental findings of increasing non-local spin signals by in-plane magnetic field, which is parallel to the injected spins. The increase arises due to reduction of conduction electron spin flips on magnetic impurities present at the metal-ferromagnet interfaces as they freeze out under application of the magnetic field.