Related papers: Image charge interaction correction in charged-def…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
Collective charge excitations directly probed in electron energy loss and inelastic X rays scattering spectroscopies play a key role in different fields of condensed matter physics. Being induced by the long-range part of the Coulomb…
Finite-size corrections for charged defect supercell calculations typically consist of image-charge and potential alignment corrections. A wide variety of schemes for both corrections have been proposed for decades. Regarding the…
We show how to describe Coulomb renormalization effects and dielectric screening in semiconductors and semiconductor nanostructures within a first-principles density-matrix description. Those dynamic variables and approximation schemes…
The interaction of charges in dielectric materials is screened by the dielectric constant of the bulk dielectric. In dielectric theories, screening is assigned to the surface charge appearing from preferential orientations of dipoles along…
Polarizable particle systems, including charged colloids, polarizable ions, biomolecular assemblies, and soft nanomaterials, can exhibit contact electrostatic interactions that depart strongly from Coulomb behavior when dielectric mismatch…
The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…
In an effort to increase spatial and temporal resolution of ultrafast electron diffraction and microscopy, ultra-high brightness photocathodes are actively sought to improve electron beam quality. Beam dynamics codes often approximate the…
We consider the problem of screening of an electrically charged impurity in a clean graphene sheet. When electron-electron interactions are neglected, the screening charge has a sign opposite to that of the impurity, and is localized near…
Charge correlations in dense ionic fluids give rise to novel effects such as long-range screening and colloidal stabilization which are not predicted by the classic Debye-Huckel theory. We show that a Coulomb or charge-frustrated Ising…
The charge asymmetry in the differential cross section of high-energy $\mu^+\mu^-$ photoproduction in the electric field of a heavy atom is obtained. This asymmetry arises due to the Coulomb corrections to the amplitude of the process…
The screening problem for the Coulomb potential of a charge located in a two-dimensional (2D) system has an intriguing solution with a power law distance screening factor due to out-of-plane electrical fields. This is crucially different…
We have used the locally self-consistent Green's function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different…
Recent progress in treating the dynamically screened nature of the Coulomb interaction in strongly correlated lattice models and materials is reviewed with a focus on computational schemes based on the dynamical mean field approximation. We…
We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
Due to its unique structure, graphene provides a condensed-matter model of particle physics phenomena. One is the critical charge which is highly interested. The investigation of critical charge in gapped graphene is performed within single…
Overscreening in the charge distribution of ionic liquids at electrified interfaces is shown to proceed from purely electrostatic and steric interactions in an exactly soluble one dimensional lattice Coulomb gas model. Being not a…
A one-dimensional many-body model is established to mimic the charge distribution and dynamics in nonfullerene organic solar cells. Two essential issues are taken into account in the model: The alternating donor and acceptor structure and…
In the low-energy two-band as well as four-band continuum models, we study the supercritical instability in gapped bilayer graphene in the field of a charged impurity. It is found that the screening effects are crucially important in…