相关论文: Charge profile of surface doped C60

We use the Local Density Approximation in combination with the Dynamical Mean Field Theory to investigate intermediate energy properties of the copper oxides. We identify coherent and incoherent spectral features that results from doping a…

We examine the effect of an FET geometry on the charge ordering phase diagram of transition metal oxides using numerical simulations of a semiclassical model including long-range Coulomb fields, resulting in nanoscale pattern formation. We…

A microscopic model Hamiltonian for the ferroelectric field effect is introduced for the study of oxide heterostructures with ferroelectric components. The long-range Coulomb interaction is incorporated as an electrostatic potential, solved…

We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime. The properties of the molecule are modeled using density-functional theory, the…

We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the h_u highest occupied orbital of molecular C60. We obtain a multiplet-averaged Hubbard U ~ 3 eV, and four Hund-rule-like intra-molecular…

Motivated by recent experiments of carrier-doped C$_{60}$ in a field-effect transistor (FET), effects of spatial single particle potential variations on Mott-Hubbard (MH) insulators are studied theoretically. It is shown that the presence…

We show, with both experiment and theory, that adsorption of $CO_2$ is sensitive to charge on a capturing model carbonaceous surface. In the experiment we dope superfluid helium droplets with $C_{60}$ and $CO_2$ and expose them to ionising…

The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…

We show the possibility of inducing a superconductive phase transition in tetrahedrally coordinated semiconductors via field-effect (FET) doping by taking as an example the hydrogenated (111) silicon surface. We perform density functional…

When a $\gamma$-ray interacts in a semiconductor detector, the resulting electron-hole charge clouds drift towards their respective electrodes for signal collection. These charge clouds will expand over time due to both thermal diffusion…

We present an {\it ab initio} analysis of electron conduction through a $C_{60}$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied…

We study the Coulomb interactions in fullerene molecules within a continuum formalism. The model gives rise to a renormalizable field theory, which has many similarities to standard quantum electrodynamics. The effective electric charge at…

The layered graphene systems exhibit the rich and unique excitation spectra arising from the electron-electron Coulomb interactions. The generalized tight-binding model is developed to cover the planar/buckled/cylindrical structures,…

We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…

The multiplet structure induced by the Coulomb interactions in C$_{60}^{n-}$ ($n = 1 - 12$) is analyzed. The partially ocuppied LUMO gives rise to a set of levels which fill a relatively wide band ( $\approx 2-3$ eV ). A large ($\sim 1$ eV)…

Recent optical conductivity experiments of doped graphene in the infrared regime reveal a strong background in the energy region between the intra and interband transitions difficult to explain within conventional pictures. We propose a…

We model charged colloidal suspensions using an analogy with foams. We study the solid--solid phase transitions of these systems as a function of particle volume-fraction and ionic strength. The screened Coulomb interaction is replaced by…

Doping twisted bilayer graphene away from charge neutrality leads to an enormous buildup of charge inhomogeneities within each Moir\'{e} unit cell. Here we show, using unbiased real-space self-consistent Hartree calculations on a relaxed…

Density functional theory calculations suggest a pronounced hole electron doping asymmetry in a single layer graphene. It turns out that a single graphene sheet can sustain doping levels up to 0.1 holes or up to a remarkably large 1.9…

Recent angle-resolved photoemission spectroscopy measurements of Co-doped LiFeAs report a large and robust superconducting gap on the $\Gamma$-centered hole band that lies 8 meV below the Fermi level. We show that, unlike a conventional…