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Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes…
Quasiparticle interference (QPI) imaging is well established to study the low-energy electronic structure in strongly correlated electron materials with unrivalled energy resolution. Yet, being a surface-sensitive technique, the…
Quantum oscillations in graphene is discussed. The effect of interactions are addressed by Kohn's theorem regarding de Haas-van Alphen oscillations, which states that electron-electron interactions cannot affect the oscillation frequencies…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…
Two-dimensional carbon, or graphene, is a semi-metal that presents unusual low-energy electronic excitations described in terms of Dirac fermions. We analyze in a self-consistent way the effects of localized (impurities or vacancies) and…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
When the electric conductance of a nano-sized metal is measured at low temperatures, it often exhibits complex but reproducible patterns as a function of external magnetic fields, called quantum fingerprints in electric conductance. Such…
We study transport properties of weakly interacting spinless electrons in one-dimensional single channel quantum wires. The effects of interaction manifest as three-particle collisions due to the severe constraints imposed by the…
Long, stable and free-standing linear atomic carbon wires have been carved out from graphene recently [Meyer et al: Nature (London) 2008, 454, 319; Jin et al: Phys: Rev: Lett: 2009, 102, 205501]. They can be considered as the extremely…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
The electrical conductivity of graphene containing point defects is studied within the binary alloy model in its dependence on the Fermi level position at the zero temperature. It is found that the minimal conductivity value does not have a…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
We perform a brief but critical review of the Landauer picture of transport that clarifies how decoherence appears in this approach. On this basis, we present different models that allow the study of the coherent and decoherent effects of…
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…
The interplay of electron-electron interaction and confining potential can lead to the reconstruction of fractional quantum Hall edges. We have performed exact diagonalization studies on microscopic models of fractional quantum Hall…
The influence of electromagnetic vacuum fluctuations in the presence of the perfectly conducting plate on electrons is studied with an interference experiment. The evolution of the reduced density matrix of the electron is derived by the…
A parabolic quantum dot (QD) as realized by biasing nanostructured gates on bilayer graphene is investigated in the presence of electron-electron interaction. The energy spectrum and the phase diagram reveal unexpected transitions as…
Disorder at the etched edges of graphene quantum dots (GQD) enables random all-to-all interactions between localized charges in partially-filled Landau levels, providing a potential platform to realize the Sachdev-Ye-Kitaev (SYK) model. We…
Quantum transport for different models of isomer molecules attached to two semi-infinite leads is studied on the basis of Green's function technique. Electronic transport properties are significantly affected by (a) the relative position of…
As the dimensions of a conductor approach the nano-scale, quantum effects will begin to dominate its behavior. This entails the exciting possibility of controlling the conductance of a device by direct manipulation of the electron wave…