相关论文: Charge profile of surface doped C60
By taking into account the charge and spin orderings and the exchange interactions between all the Landau levels, we investigate the integer quantum Hall effect of electrons in graphene using the mean-field theory. At the fillings $\nu =…
We study how the Fermi energy of a graphene monolayer separated from a conducting substrate by a dielectric spacer depends on the properties of the substrate and on an applied voltage. An analytical model is developed that describes the…
We study metallic behavior and superconductivity in C$_{60}$ materials in terms of a tight binding model characterized by an intramolecular, nonretarded attraction. It was shown previously that, at intermediate coupling, the model possesees…
We investigate the electronic structure of the flat bands induced by moir\'e superlattices and electric fields in nearly aligned ABC trilayer graphene-boron nitride interfaces where Coulomb effects can lead to correlated gapped phases. Our…
The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…
We study the effect of chargeable monomers on the conformation of dendrimers of low generation by computer simulations, employing bare Coulomb interactions. The presence of the latter leads to an increase in size of the dendrimer due to a…
We review the recent theoretical treatment of fullerenes as pi-conjugated systems. Polaronic properties due to the Jahn-Teller type effects are mainly discussed. (1) A Su-Schrieffer-Heeger type electron-phonon model is applied to…
We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, BaTiO3, we demonstrate that ferroelectric…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
The behavior of polyampholytes near a charged planar surface is studied by means of Monte Carlo simulations. The investigated polyampholytes are overall electrically neutral and made up of oppositely charged units (called blocks) that are…
A 1 $\mu$m long, field emitting, (5,5) single-walled, carbon nanotube (SWCNT) closed with a fullerene cap, and a similar open nanotube with hydrogen-atom termination, have been simulated using the MNDO (Modified Neglect of Diatomic Overlap)…
Using mean-field theory, we illustrate the long-range Coulomb effect on the antiferromagnetism in the electron-doped cuprates. Because of the Coulomb exchange effect, the magnitude of the effective next nearest neighbor hopping parameter…
The competition between long-range and short-range interactions among holes moving in an antiferromagnet (AF), is studied within a model derived from the spin density wave picture of layered transition metal oxides. A novel numerical…
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…
A theory of optical excitations by using a tight binding model with long-range Coulomb interactions is developed. The model is applied to a C60 molecule and a cluster, and is treated by the Hartree-Fock approximation followed by a…
In cuprates, the strong correlations in proximity to the antiferromagnetic Mott insulating state give rise to an array of unconventional phenomena beyond high temperature superconductivity. Developing a complete description of the ground…
Infrared reflectance measurements were made with light polarized along the a- and c-axis of both superconducting and antiferromagnetic phases of electron doped Nd$_{1.85}$Ce$_{.15}$CuO$_{4+\delta}$. The results are compared to…
Semiconductors' sensitivity to electrostatic gating and doping accounts for their widespread use in information communication and new energy technologies. It is demonstrated quantitatively and with no adjustable parameters that the presence…
We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization…
Excited conduction electrons, conduction holes, and valence holes in monolayer electron-doped graphene exhibit unusual Coulomb decay rates. The deexcitation processes are studied using the screened exchange energy. They might utilize the…