Related papers: A Universal Description of Workfunction
Topological nodal-line semimetals are characterized by symmetry-protected one-dimensional band-touching lines or loops, which give rise to their peculiar Fermi surfaces at low energies. Furthermore, if time-reversal or inversion symmetry…
We describe the structure of the time-harmonic electromagnetic field of a vertical Hertzian electric dipole source radiating over an infinite, translation invariant two-dimensional electron system. Our model for the electron flow takes into…
Recently, we have revealed an intrinsic instability of metals due to surface plasma waves (SPWs) and raised the prospect of using it to create lossless SPWs. The counter-intuitive nature of this finding prompts one to ask, why had not this…
In Landau's phenomenological Fermi-liquid theory (FLT), most physical quantities are derived from the knowledge of the energy variation $\delta E[\delta n]$ corresponding to a change $\delta n$ of the quasi-particle (QP) distribution…
The position-dependent exact-exchange energy per particle $\varepsilon_x(z)$ (defined as the interaction between a given electron at $z$ and its exact-exchange hole) at metal surfaces is investigated, by using either jellium slabs or the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
In many-body systems with U(1) global symmetry, the charge fluctuations in a subregion reveal important insights into entanglement and other global properties. For subregions with sharp corners, bipartite fluctuations have been predicted to…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We study the role of electron correlations in the presumed type II Weyl semimetallic candidate $\gamma$-MoTe$_2$ by employing density functional theory (DFT) where the on-site Coulomb repulsion (Hubbard U) for the Mo 4$d$ states is included…
A charge transfer (CT) model is introduced for strong acceptors like A = F4TCNQ that are ionized on surfaces at low coverage {\theta}. Each A forms a CT dimer with a surface state S. Dipole-dipole repulsion grows as {\theta}^(3/2) up to…
The origin of the charge density wave (CDW) in transition metal dichalcognides has been in hot debate and no conclusive agreement has been reached. Here, we propose an ab-initio framework for an accurate description of both Fermi surface…
We formulate the continuum field equations and constitutive equations that govern deformation, stress, and electric current flow in a Li-ion half-cell. The model considers mass transport through the system, deformation and stress in the…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
While multiband systems are usually considered for flat-band physics, here we study one-band models that have flat portions in the dispersion to explore correlation effects in the 2D repulsive Hubbard model in an intermediate coupling…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
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…
The coexistence of electric dipoles and itinerant electrons in a solid was postulated decades ago, before being experimentally established in several 'polar metals' during the last decade. Here, we report a concentration-driven…
Using Green's function of semi-infinite Weyl semimetals we find that the collective charge excitations of Fermi arcs in undoped Weyl semi-metals are linearly dispersing gapless plasmon modes. The gaplessness comes from proper consideration…