Related papers: First-principles study of phenyl ethylene oligomer…
Using the tight-binding model and the generalized Green's function formalism, the effect of quantum interference on the electron transport through the benzene molecule in a semiconductor/benzene/semiconductor junction is numerically…
Computational methods are fast becoming an integral part of nanoelectronics design process. With increasing computational power, electron transport simulation methods such as Non-equilibrium Greens function (NEGF) methods now hold promise…
We develop Entanglement Perturbation Theory (EPT) for infinite Quasi-1D quantum systems. The spin 1/2 Heisenberg chain with ferromagnetic nearest neighbor (NN) and antiferromagnetic next nearest neighbor (NNN) interactions with an…
We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photo-excitation. We find that the conductance…
A 2D quantum ballistic transport model based on the non-equilibrium Green's function formalism has been used to theoretically investigate the effects induced by an oxide crenel in a very short (7 nm) thin-film…
Taking the pseudobinary C15-Laves phase compound Ce(Fe$_{0.96}$Al$_{0.04}$)$_2$ as a paradigm for studying a ferromagnetic(FM) to antiferromagnetic(AFM) phase transition, we present interesting thermomagnetic history effects in…
In the present review we make a comprehensive analysis of our understanding on electron transport in mesoscopic single-channel rings and multi-channel cylinders within a tight-binding framework. A spectacular mesoscopic phenomenon where a…
Based on density-functional theory calculations, we report a detailed study of the single-molecule charge-transport properties for a series of recently synthesized biphenyl-dithiol molecules [D. Vonlanthen et al., Angew. Chem., Int. Ed. 48,…
We theoretically investigate the effect of inhomogeneous light beams with (twisted light) and without (plane-wave light) orbital angular momentum on semiconductor-based nanostructures, when the symmetry axes of the beam and the…
We investigate the nonlinear current-voltage characteristic of mesoscopic conductors and the current generated through rectification of an alternating external bias. To leading order in applied voltages both the nonlinear and the rectified…
We analyze transition potentials $(V(r) \stackrel{r\sim 0}{\rightarrow} {\alpha r^{-2}})$ in non-relativistic quantum mechanics using the techniques of supersymmetry. For the range $-1/4 < \alpha < 3/4$, the eigenvalue problem becomes…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
We have succeeded in synthesizing single crystals of the verdazyl radical beta-2,6-Cl2-V [= beta-3-(2,6-dichlorophenyl)-1,5-diphenylverdazyl]. The ab initio MO calculation indicated the formation of an S = 1/2 Heisenberg antiferromagnetic…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
A systematic perturbation theory is developed for the ESR shift and is applied to the spin-1/2 Heisenberg chain. Using the Bethe ansatz technique, we exactly analyze the resonance shift in the first order of perturbative expansion with…
We present dynamical transport calculations based on a tight-binding approximation to adiabatic time-dependent density functional theory (TD-DFTB). The reduced device density matrix is propagated through the Liouville-von Neumann equation.…
Acquiring quantitative information on charge transfer (CT) dynamics at the nanoscale remains an important scientific challenge. In particular, CT processes in single molecules at surfaces needs to be investigated to be properly controlled…
We study the time-dependent transport of heat in a nanoscale thermal switch. The switch consists of left and right leads that are initially uncoupled. During switch-on the coupling between the leads is abruptly turned on. We use the…
A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes.…