Related papers: Doping Effects and Electronic States in C60-Polyme…
The electronic structure of electron-doped polycrystalline Mg$_{1-x}$Al$_{x}$(B$_{1-y}$C$_{y}$)$_2$ was examined by electron energy-loss spectroscopy (EELS) in a scanning transmission electron microscope (STEM) and first-principle…
We consider how electron-phonon interaction influences the insulator-metal transitions driven by doping in the strongly correlated system. Using the polaronic version of the generalized tight-binding method, we investigate a multiband…
The effects of doping on a one-dimensional wire in a charge density wave state are studied using the density-matrix renormalization group method. We show that for a finite number of extra electrons the ground state becomes conducting but…
We study the evolution of the single-particle spectrum with electron doping in a scheme which adds multiple exchange of transverse spin excitations to the mean-field antiferromagnetic insulator. Away from half-filling small Fermi surface…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
High temperature superconductivity was achieved by introducing holes in a parent compound consisting of copper oxide layers separated by spacer layers. It is possible to dope some of the parent compounds with electrons, and their physical…
Exciton effects on conjugated polymers are investigated in the soliton lattice system. We use the Su-Schrieffer-Heeger model with long-range Coulomb interactions treated by the single-excitation configuration-interaction method. The soliton…
The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the…
Using the one-dimensional Hubbard model, which is commonly used for describing, e.g., high-$T_c$ superconducting cuprates, we study high-harmonic generation (HHG) from doped, correlated materials. Doping is modeled by changing the number of…
We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using density-functional theory. We consider mono-, bi-, and…
We develop a first-principles theoretical approach to doping in field-effect devices. The method allows for calculation of the electronic structure as well as complete structural relaxation in field-effect configuration using…
We investigate the strong correlation effect in the spinless electron-hole two-band Hubbard model using the dynamical mean-field theory. At half filling, both the renormalization factor $Z$ and the number of conduction electrons (valence…
Molecular exciton effects in the neutral and maximally doped C$_{60}$ (C$_{70}$) are considered using a tight binding model with long-range Coulomb interactions and bond disorder. By comparing calculated and observed optical spectra, we…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
Magnetic carbon nano-structures have potential applications in the field of spintronics as they exhibit valuable magnetic properties. Symmetrically sized small fullerene dimers are substitutional doped with nitrogen (electron rich) and…
We study the charge profile of a C60-FET (field effect transistor) as used in the experiments of Schoen, Kloc and Batlogg. Using a tight-binding model, we calculate the charge profile treating the Coulomb interaction in a mean-field…
The possibilities to increase the static conductivity of PVC compared to the initial antistatic level, for PVC plasticate obtained with effective plasticizer - a so called modifier of type A, and partial thermal dehydrochlorination for…
Doping via electrostatic gating is a powerful and widely used technique to tune the electron densities in layered materials. The microscopic details of how these setups affect the layered material are, however, subtle and call for careful…
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 study the correlated electronic structure of single-layer iridates based on structurally-undistorted Ba$_2$IrO$_4$. Starting from the first-principles band structure, the interplay between local Coulomb interactions and spin-orbit…