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In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
We predict and study the quantum-electrodynamical effect of parametric self-induced excitation of a molecule moving above the dielectric or conducting medium with periodic grating. In this case the radiation reaction force modulates the…
The electronic excitation of a conjugated molecule-insulator interface, as exemplified by the adsorption of benzoic acid and its phenolic derivative on NaCl(001) surface, is addressed by many-body Green's function methods. By solving the…
The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi 2D systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current…
The effect of dephasing on electron transport through a benzene molecule is carefully examined using a phenomenological model introduced by B\"{u}ttiker. Within a tight-binding framework all the calculations are performed based on the…
We study a class of models for \sbentcore molecules using low density version of Local Density Functional Theory. Arms of the molecules are modeled using two- and three Gay-Berne (GB) interacting units of uniaxial and biaxial symmetry.…
Near Edge X-ray Absorption, Valence and Core-level Photoemission and Density Functional Theory calculations are used to study molecular levels of tetracyano-2,3,5,6-tetrafluoroquinodimethane (F$_4$TCNQ) deposited on Ag(111) and…
We study the interplay between strong electron-electron and electron-phonon interactions within a two-orbital molecule coupled to metallic leads, taking into account Holstein-like coupling of a local phonon mode to the molecular charge as…
Here we demonstrate the occurrence of robust itinerant ferromagnetism in Mott-Hubbard systems at both low and high doping concentrations. Specifically, we study the effect of hole doping on the experimentally synthesized LaCrAsO via…
We implement a general method for correcting the low-bias transport properties of nanoscale systems within an ab-initio methodology based on linear combinations of atomic orbitals. We show how the typical problem of an underestimated…
We present a detailed theoretical study of the transfer of electronic excitation energy through the Fenna-Matthews-Olson (FMO) pigment-protein complex, using the new developed modified scaled hierarchical approach [Shi Q. et al, J Chem Phys…
The effect of a magnetic field on the equilibrium spectral and transport properties of a single-molecule junction is studied using the numerical renormalization group method. The molecule is described by the Anderson-Holstein model in which…
We demonstrate a device geometry for single-molecule electronics experiments that combines both the ability to adjust the spacing between the electrodes mechanically and the ability to shift the energy levels in the molecule using a gate…
We explore multi-terminal quantum transport through a benzene molecule threaded by an Aharonov-Bohm flux $\phi$. A simple tight-binding model is used to describe the system and all the calculations are done based on the Green's function…
Polar molecules, in strong-field seeking states, can be transported and focused by an alternating sequence of electric field gradients that focus in one transverse direction while defocusing in the other. We show, by calculation and…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
Ab initio calculations and angle-resolved photoemission experiments show that the bulk and surface electronic structure of Weyl semimetal candidate MoTe$_2$ changes significantly by tuning the chemical potential by less than 0.4 eV.…
Highly conductive molecular junctions were formed by direct binding of benzene molecules between two Pt electrodes. Measurements of conductance, isotopic shift in inelastic spectroscopy and shot noise compared with calculations provide…
We consider electrical transport through molecules with Heisenberg-coupled spins arranged in a ring structure in the presence of an easy-axis anisotropy. The molecules are coupled to two metallic leads and a gate. In the charged state of…
Applied magnetic fields can couple to atomic displacements via generalized Lorentz forces, which are commonly expressed as gyromagnetic $g$ factors. We develop an efficient first-principles methodology based on density-functional…