Related papers: A spin-polarised first principles study of short d…
We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating…
New advances in single-atom manipulation are leading to the creation of atomic structures on H passivated Si surfaces with functionalities important for the development of atomic and molecular based technologies. We perform total-energy and…
We evaluate the electron transmission through a dangling-bond wire on Si(100)-H (2x1). Finite wires are modelled by decoupling semi-infinite Si electrodes from the dangling-bond wire with passivating H atoms. The calculations are performed…
We have theoretically investigated the electronic properties of neutral and $n$-doped dangling bond (DB) quasi-one-dimensional structures (lines) in the Si(001):H and Ge(001):H substrates with the aim of identifying atomic-scale…
From electronic structure calculations, we find that carriers injected into dangling-bond atomic wires on the Si(001) surface will self-trap to form localised polaron states. The self-trapping distortion takes the form of a local…
Bare silicon dimers on hydrogen-terminated Si(100) have two dangling bonds. These are atomically localized regions of high state density near to and within the bulk silicon band gap. We studied bare silicon dimers as monomeric units.…
There is controversy as to whether a one-dimensional (1D) electron gas can spin polarise in the absence of a magnetic field. Together with a simple model, we present conductance measurements on ultra low-disorder quantum wires supportive of…
Bare Si(100)-2$\times$1 surface atoms exhibit a buckled structure where one Si atom in a dimer is lowered while the other is raised, leading to two possible buckling configurations equivalent in energy. The relatively low energy barrier…
Dangling bond wires on Si(001) are prototypical one dimensional wires, which are expected to show polaronic and solitonic effects. We present electronic structure calculations, using the tight binding model, of solitons in dangling-bond…
We theoretically study the electronic band structure of isolated unpaired and paired dangling bonds (DB), DB wires and DB clusters on H:Si(100)-(2$\times$1) surface using Extended H\"uckel Theory (EHT) and report their effect on the Si band…
It has long been anticipated that the ultimate in miniature circuitry will be crafted of single atoms. Despite many advances made in scanned probe microscopy studies of molecules and atoms on surfaces, challenges with patterning and limited…
We theoretically study the effect of a localized unpaired dangling bond (DB) on occupied molecular orbital conduction through a styrene molecule bonded to a n++ H:Si(001)-(2x1) surface. For molecules relatively far from the DB, we find good…
We study spin polarization in a split-gate quantum wire focussing on the effect of a realistic smooth potential due to remote donors. Electron interaction and spin effects are included within the density functional theory in the local spin…
Experiments using polarized $^{3}He$ atom beams to search for short range spin dependent forces are proposed. High intensity, high polarization, small beam size $^{3}He$ atom beams have been successfully produced and used in surface science…
Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed…
Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer…
We report conductance measurements of a ballistic one-dimensional (1D) wire defined in the lower two-dimensional electron gas of a GaAs/AlGaAs double quantum well. At low temperatures there is an additional structure at $0.7(2e^2/h)$ in the…
We describe the transport properties of a 5 $\mu$m long one-dimensional (1D) quantum wire. Reduction of conductance plateaux due to the introduction of weakly disorder scattering are observed. In an in-plane magnetic field, we observe…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
Spin-dependent partial conductances are evaluated in a tight-binding description of electron transport in the presence of spin-orbit (SO) couplings, using transfer-matrix methods. As the magnitude of SO interactions increases, the…