Related papers: Quantum interference effects in electron transport…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
A quantum interference effect is discussed for subgap tunneling over a distance comparable to the coherence length, which is a consequence of ``advanced-advanced'' and ``retarded-retarded'' transmission modes [Altland and Zirnbauer, Phys.…
We recently introduced a method based on density functional theory (DFT) and non-equilibrium Green's function techniques (NEGF) for calculating the addition energies of single molecule nano-junctions in the Coulomb blockade (CB) regime.…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene $\pi$ and copper d orbitals.…
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H$_3$S, a benchmark hydrogen-rich superconductor with a critical temperature ($T_c$) exceeding 200 K. Using Nuclear-Electronic Orbital…
We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…
Thermoelectric effects in a double quantum dot system coupled to external magnetic/nonmagnetic leads are investigated theoretically. The basic thermoelectric transport characteristics, like thermopower, electronic contribution to heat…
We study Andreev reflection (AR) tunneling through a quantum dot (QD) connected to a ferromagnet and a superconductor, in which the intradot spin-flip interaction is included. By using the nonequibrium-Green-function method, the formula of…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
The thermoelectric properties of quantum dot arrays (QDAs) embedded in nanowires connected to electrodes are studied theoretically in the Coulomb blockade regime. A Hurbbard-Anderson model is used to simulate the electronic contribution to…
The electron transport between two zigzag graphene nanoribbons (ZGNRs) connected by carbon atomic chains has been investigated by the nonequilibrium Green's function method combined with the density functional theory. The symmetry of the…
We consider quantum point contacts (QPCs) defined within disordered two-dimensional electron gases as studied by scanning gate microscopy. We evaluate the conductance maps in the Landauer approach and wave function picture of electron…
One of the greatest challenges when designing new technologies that make use of non-trivial quantum materials is the difficulty associated with predicting material-specific properties, such as critical temperature, gap parameter, etc. There…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
We demonstrate that hexagonal graphene nanoflakes with zigzag edges display quantum interference (QI) patterns analogous to benzene molecular junctions. In contrast with graphene sheets, these nanoflakes also host magnetism. The cooperative…
We have fabricated indium-doped ZnO (IZO) nanowires (NWs) and carried out 4-probe electrical-transport measurements at low temperatures. The NWs reveal charge conduction behavior characteristic of disordered metals. In addition to the $T$…
The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of…
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…
Electronic transport characteristics through a single phenalenyl molecule sandwiched between two metallic electrodes are investigated by the use of Green's function technique. A parametric approach, based on the tight-binding model, is used…