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Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
In this paper, the electronic structure and bond properties of MoS2, MoSe2 and MoTe2 are studied. Density functional theory (DFT) calculates combined with the binding energy and bond-charge (BBC) model to obtain electronic structure,…
We investigate the electric and thermoelectric transport coefficients of nanocomposites using the Non-Equilibrium Greens Function (NEGF) method, which can accurately capture the details of geometry and disorder in these structures. We…
The fully self-consistent non-equilibrium Green functions (NEGFs) approach to the quantum transport is developed for the investigation of one-dimensional nano-scale devices. Numerical calculations performed for resonant tunneling diodes…
The linear magnetoelectric effect (ME) is the phenomenon by which an electric field produces a magnetization. Its observation requires both time-reversal and space-inversion symmetries to be broken, as in multiferroics. While the ME effect…
The bias dependence of the tunnel magnetoresistance (TMR) of Fe/MgO/Fe tunnel junctions is investigated theoretically with a fully self-consistent scheme that combines the non-equilibrium Green's functions method with density functional…
The effect of substrate bias and surface gate voltage on the low temperature resistivity of a Si-MOSFET is studied for electron concentrations where the resistivity increases with increasing temperature. This technique offers two degrees of…
We propose a scheme for calculation of linear optical response of current-carrying molecular junctions for the case when electronic tunneling through the junction is much faster than characteristic time of external laser field. We discuss…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…
We derive a general result that can be used to evaluate and compare the transconductance of different field-effect mechanisms in molecular transistors, both electrostatic and conformational. The electrostatic component leads to the…
Recent experiments have shown the possibility of tuning the transport properties of metallic nanosized superconductors through a gate voltage. These results renewed the longstanding debate on the interaction between electrostatic fields and…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated…
Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…
Electron tunneling through mesoscopic metallic grains can be treated perturbatively only provided the tunnel junction conductances are sufficiently small. If it is not the case, fluctuations of the grain charge become strong. As a result…
We present detailed simulations addressing recent electronic interference experiments, where a metallic gate is used to locally modify the Fermi wave-length of the charge carriers. Our numerical calculations are based on a solution of the…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
Optically trapped polar molecules are promising for quantum information processing, yet the accuracy of an entangling molecular gate is limited by the uncertainty of dipole-dipole interactions~(DDI) from the molecular motion in traps. We…
The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize…