Related papers: Charge profile of surface doped C60
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
We review recent work on the phase behaviour of binary charged sphere mixtures as a function of particle concentration and composition. Both size ratios and charge ratios are varied over a wide range. By contrast to hard spheres the long…
We study the effects of long and short-range electron-electron interactions in a graphene bilayer. Using a variational wavefunction technique we show that in the presence of long-range Coulomb interactions the clean bilayer is always…
In this work, we simulate the expected device performance and the scaling perspectives of Carbon nanotube Field Effect Transistors (CNT-FETs), with doped source and drain extensions. The simulations are based on the self-consistent solution…
We study the dielectric function of the homogeneous semiconductor hole liquid of p-doped bulk III-V zinc-blende semiconductors within random phase approximation. The single-particle physics of the hole system is modeled by Luttinger's…
We study the effect of Coulomb interaction between two oppositely doped low-dimensional tJ model systems. We exactly show that, in the one-dimensional case, an arbitrarily weak interaction leads to the formation of charge neutral…
We review some of the recent results in the context of the Coulomb interaction between dielectric surfaces which are randomly charged but remain net-neutral on the average. Such surfaces are found to interact in vacuum with attractive…
Recent experiments on electron- or hole-doped SrTiO$_{3}$ have revealed a hitherto unknown form of superconductivity, where the Fermi energy of the paired electrons is much lower than the energies of the bosonic excitations thought to be…
The transition metal dichalcogenide (TMD) $1T$-TaS$_{2}$ exhibits a rich set of charge density wave (CDW) orders. Recent investigations suggested that using light or electric field can manipulate the commensurate (C) CDW ground state. Such…
The electron-electron interactions effects on the shape of the Fermi surface of doped graphene are investigated. The actual discrete nature of the lattice is fully taken into account. A $\pi$-band tight-binding model, with nearest-neighbor…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
Using a combination of {\it ab initio} bandstructure methods and dynamical mean-field theory we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with photoemission and…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations. The external gate voltage is simulated by adding…
We have studied properties of quantum charge fluids interacting with random impurities or heavy polarons using a microscopic Hamiltonian with the full many-body Coulomb interaction with the use of variational many-body formalism. At zero…
Charge sensing in quantum-dot structures is studied by an exactly solvable reduced model and numerical density-matrix renormalization group methods. Charge sensing is characterized by the repeated cycling of the occupation of…
Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at…
We show that infrared imaging of the charge density profile in organic field-effect transistors (FETs) can probe transport characteristics which are difficult to access by conventional contact-based measurements. Specifically, we carry out…
Using first principle calculations, we examine the sequence of phases in electron doped dichalcogenides, such as recently realized in field-gated MoS$_2$. Upon increasing the electron doping level, we observe a succession of semiconducting,…
The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body \emph{ab initio} methods accounting for environmental screening…