相关论文: Ab initio study of charge doping effect on 1D poly…
We show that antiferromagnetic spin-density wave order in the two-dimensional Hubbard model yields a drop of the charge carrier density as observed in recent transport measurements for cuprate superconductors in high magnetic fields upon…
By employing x-ray photoelectron spectroscopy (XPS), we have been able to establish the occurrence of charge-transfer doping in few-layer graphene covered with electron acceptor (TCNE) and donor (TTF) molecules. We have performed…
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…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
In this work, we introduce models for deriving lower limits for the key parameters doping efficiency, charge carrier concentration, and charge carrier mobility from conductivity data of doped organic semiconductors. The models are applied…
The Fermi surface (FS) of an extended $d-p$ Hubbard model is investigated by a two-pole approximation in both situations with hole and electron doping. Using the factorization procedure proposed by Beenen and Edwards, superconductivity with…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…
Topological insulators doped with magnetic impurities has become a promising candidate for Quantum Anomalous Hall Effect (QAHE) in the dilute doping limit. The crucial factor in realizing the QAHE in these systems is the spontaneous…
The control over material properties attainable through molecular doping is essential to many technological applications of organic semiconductors, such as OLED or thermoelectrics. These excitonic semiconductors typically reach the…
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…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We investigate the effect of charge self-consistency (CSC) in density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations compared to simpler "one-shot" calculations for materials where interaction effects lead to a…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
How to electrically control magnetic properties of a magnetic material is promising towards spintronic applications, where the investigation of carrier doping effects on antiferromagnetic (AFM) materials remains challenging due to their…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…
Experimental setups for charge transport measurements are typically not compatible with the ultra-high vacuum conditions for chemical doping, limiting the charge carrier density that can be investigated by transport methods. Field-effect…
In the last few years charge density waves (CDWs) have been ubiquitously observed in high-temperature superconducting cuprates and are now the most investigated among the competing orders in the still hot debate on these systems. A wealth…