Related papers: Inelastic Scattering in Metal-H2-Metal Junctions
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
It is observed that low-lying transitions of an interstitial hydrogen adatom on a metallic lattice correspond classically to dipoles oscillating at frequencies where band electrons typically have a low electromagnetic absorption. Such…
Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…
A theory of scattering by charged dislocation lines in a two-dimensional electron gas (2DEG) is developed. The theory is directed towards understanding transport in AlGaN/GaN high-electron-mobility transistors (HEMT), which have a large…
We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples…
We report properties of the reported transparent conductor CuI, including the effect of heavy $p$-type doping. The results, based on first principles calculations, include analysis of the electronic structure and calculations of optical and…
Electrical resistivity in good metals, particularly noble metals such as gold (Au), silver (Ag), or copper, increases linearly with temperature ($T$) for $T > \Theta_{\mathrm{D}}$, where $\Theta_{\mathrm{D}}$ is the Debye temperature. This…
We continue our explorations of the transport characteristics in junction-configurations comprising semimetals with quadratic band-crossings, observed in the bandstructures of both two- and three-dimensional materials. Here, we consider…
We have investigated the time-modulated coherent quantum transport phenomena in a ballistic open quantum dot. The conductance $G$ and the electron dwell time in the dots are calculated by a time-dependent mode-matching method. Under…
Transport properties of a two-dimensional electron gas (2DEG) are studied in the presence of a perpendicular magnetic field $B$, of a {\it weak} one-dimensional (1D) periodic potential modulation, and of the spin-orbit interaction (SOI)…
We have investigated the charge dynamics of VO2 by optical reflectivity measurements. Optical conductivity clearly shows a metal-insulator transition. In the metallic phase, a broad Drude-like structure is observed. On the other hand, in…
We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
An unexpected feature common to 2H-transition metal dichalcogenides (2H-TMDs) is revealed with first-principles Wannier functions analysis of the electronic structure of the prototype 2H-TaSe2: The low-energy Ta \red{``$5d_{z^2}$''} bands…
Recent results on dijet production in deep-inelastic scattering from the H1 experiment at the ep-collider HERA are presented. Internal jet structure has been studied in terms of jet shapes and subjet multiplicities in the Breit frame. Both…
Whilst it has long been known that disorder profoundly affects transport properties, recent measurements on a series of solid solution 3d-transition metal alloys reveal two orders of magnitude variations in the residual resistivity. Using…
The electron transport properties of atomically thin semiconductors such as MoS2 have attracted significant recent scrutiny and controversy. In this work, the scattering mechanisms responsible for limiting the mobility of single layer…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
We study transport across p-n junctions of gapped two-dimensional semi-Dirac materials: nodal semimetals whose energy bands disperse quadratically and linearly along distinct crystal axes. The resulting electronic properties --- relevant to…