Related papers: Doping Effects and Electronic States in C60-Polyme…
In this work we investigate doping and temperature dependences of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein…
Understanding the similarities and differences between adding or removing electrons from a charge-transfer insulator may provide insights about the origin of the electron-hole asymmetry found in cuprates. Here we study with cellular…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
We calculate the electronic properties of the $t$-$J$ model on a $C_{60}$ molecule using the density-matrix renormalization group and show that Hund's first rule is violated and that for an average of three added electron per molecule, an…
We demonstrate in a simple model the surprising result that turning on an on-site Coulomb interaction U in a doped band insulator leads to the formation of a half-metallic state. In the undoped system, we show that increasing U leads to a…
We use ab initio density functional calculations to study the effect of electron and hole doping on the equilibrium geometry and electronic structure of C, Si, and S monatomic wires. Independent of doping, all these nanowires are found to…
We theoretically investigate the doping evolution of the electronic state of high-Tc cuprate on both sides of the half-filling on the basis of the three-dimensional three-band Hubbard model with a layered structure using the Hartree-Fock…
The evolution of the density of states (DOS) and conductivity as function of well controlled doping levels in OC_1C_10-poly(p-phenylene vinylene) [OC_1C_10-PPV] doped by FeCl_3 and PF_6, and PF_6 doped polypyrrole (PPy-PF_6 have been…
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…
We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…
The evolution of the electronic properties of electron-doped (Sr{1-x}La{x})2IrO4 is experimentally explored as the doping limit of La is approached. As electrons are introduced, the electronic ground state transitions from a spin-orbit Mott…
Although C$_{60}$ is a molecular crystal with a bandgap E$_g$ of ~2.5 eV, we show that E$_g$ is strongly affected by injected charge. In sharp contrast to the Coulomb blockade typical of quantum dots, E$_g$ is {\it reduced} by the Coulomb…
Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…
We report an insulator-metal-insulator transition in films of five metal phthalocyanines (MPc) doped with alkali atoms. Electrical conduction measurements demonstrate that increasing the alkali concentration results in the formation of a…
Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are…
Using angle-resolved photoemission spectroscopy (ARPES), we studied the evolution of the electronic structure of Fe1-xCuxSe from x = 0 to 0.10. We found that the Cu dopant introduces extra electron carriers. The hole bands near the gamma…
We investigate the electrostatic effects in doped topological insulators by developing a self consistent scheme for an interacting tight binding model. The presence of bulk carriers, in addition to surface electrons, generates an intrinsic…
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…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…
Recent experiments have shown that C60 can be positively field-doped. In that state, fullerene exhibits a higher resistivity and a higher superconducting temperature than the corresponding negatively doped state. A strong intramolecular…