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We study the performance of two different electrode models in quantum transport calculations based on density functional theory: Parametrized Bethe lattices and quasi-one dimensional wires or nanowires. A detailed account of implementation…
We have developed an efficient simulation tool 'GOLLUM' for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges…
The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic…
A closed set of coupled equations of motion for the description of time-dependent electron transport is derived. It provides the time evolution of energy-resolved quantities constructed from non-equilibrium Green functions. By means of an…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
We investigate the elongation and breaking process of metallic nanowires using the ultimate jellium model in self-consistent density-functional calculations of the electron structure. In this model the positive background charge deforms to…
We consider electron transport in a model of a spinless superconductor described by a Kitaev type lattice Hamiltonian where the electron interactions are modelled through a superconducting pairing term. The superconductor is sandwiched…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
Electrokinetic transport phenomena can strongly influence the behaviour of macromolecules and colloidal particles in solution, with applications in, e.g., DNA translocation through nanopores, electro-osmotic flow in nanocapillaries, and…
Heat management is crucial in the design of nanoscale devices as the operating temperature determines their efficiency and lifetime. Past experimental and theoretical works exploring nanoscale heat transport in semiconductors addressed…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…
We present first-principles calculations on electron transport through Na nanowires at finite bias voltages. The nanowire exhibits a nonlinear current-voltage characteristic and negative differential conductance. The latter is explained by…
The radial confining potential in a semiconductor nanowire plays a key role in determining its quantum transport properties. Previous reports have shown that an axial magnetic field induces flux-periodic conductance oscillations when the…
The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…
Electronic transport properties of Au nano-structure are investigated using both experimental and theoretical analysis. Experimentally, stable Au nanowires were created using mechanically controllable break junction in air, and simultaneous…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
Electronic transport in nanodevices is commonly studied theoretically and numerically within the Landauer-B\"uttiker formalism: a device is characterized by its scattering properties to and from reservoirs connected by perfect semi-infinite…
In this paper, we develop a nonequilibrium theory for transient electron transport dynamics in nanostructures based on the Feynman-Vernon influence functional approach. We extend our previous work on the exact master equation describing the…
The conducting and mechanical properties of a metallic nanowire formed at the junction between two macroscopic metallic electrodes are investigated. Both two- and three-dimensional wires with a W(ide)-N(arrow)-W(ide) geometry are modelled…
We present a detailed comparison between theoretical predictions on electron scattering processes in metallic single-walled carbon nanotubes with defects and experimental data obtained by scanning tunneling spectroscopy of Ar$^+$ irradiated…