Related papers: Ab initio study of charge doping effect on 1D poly…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses 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…
We distinguish three mechanisms of doping graphene. Density functional theory is used to show that electronegative molecule like F4-TCNQ and electropositive metals like K dope graphene p- and n-type respectively. These dopants are expected…
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…
We solve a nonlinear integral equation for the electrostatic potential in doped graphene due to an external charge, arising from a Thomas-Fermi (TF) model for screening by graphene's $\pi$ electron bands. In particular, we study the effects…
Effects of electron correlation on the Fermi surface is investigated for the two-dimensional Hubbard model by the quantum Monte Carlo method. At first, an infinitesimal doping from the half filling is focused on and the momentum dependent…
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…
We have studied the graphene/gold interface by means of density functional theory (DFT) and scanning tunneling spectroscopy (STS). Weak interaction between graphene and the underlying gold surface leaves unperturbed Dirac cones in the…
The recent discovery of the persistence of long-range magnetic order when van der Waals layered magnets are thinned towards the monolayer limit has provided a tunable platform for the engineering of novel magnetic structures and devices.…
A variational Monte Carlo calculation is used for studying the ground state of the two-dimensional Hubbard model, including hopping between both nearest and next-nearest neighbor sites. Superconductivity with d-wave symmetry is found to be…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…
In the recent studies of the unconventional physics in cuprate superconductors, one of the central issues is the interplay between charge order and superconductivity. Here the mechanism of the charge-order formation in the electron-doped…
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the…
Carrier doping by the electric field effect has emerged recently as an ideal route for monitoring many-body physics in two-dimensional (2D) materials where the Fermi level is tuned in a way that -- indirectly -- the strength of the…
To reveal the relative importance of charge doping and defect scattering in substitutionally modified 122 iron pnictides, we perform a systematic first principles study on selected bands at the Fermi level. Disorder effects are induced by…
The doping of semiconductor materials is a fundamental part of modern technology, but the classical approaches have in many cases reached their limits both in regard to achievable charge carrier density, as well as mobility. Modulation…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
The problem of electrostatic screening of a charged line by undoped or weakly doped graphene is treated beyond the linear-response theory. The induced electron density is found to be approximately doping independent, n(x)~(log x)^2/x^2, at…
The attempt to describe the bell-shape dependence of the critical temperature of high-$T_{c}$ superconductors on charge carriers density is made. Its linear increase in the region of small densities (underdoped regime) is proposed to…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…