Related papers: Electron Localization at Metal Surfaces
We investigate the ground-state properties of a collection of \textit{N} non-interacting electrons in a macroscopic volume $\Omega$ also containing a crystalline array of \textit{N} spheres of radius $r_c$ each taken as largely impenetrable…
In this chapter we introduce a microscopic modelling of the surplus electrons on the plasma wall which complements the classical description of the plasma sheath. First we introduce a model for the electron surface layer to study the…
We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a…
We investigate the work function (WF) variation of different Au crystallographic surface orientations with carbon atom adsorption. Ab-initio calculations within density-functional theory are performed on carbon deposited (100), (110), and…
Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable…
The many-body wave-function of an interacting one-dimensional electron system is probed, focusing on the low-density, strong interaction regime. The properties of the wave-function are determined using tunneling between two long, clean,…
The low temperature electron-phonon (e-ph) relaxation near the surface of noble metals, Cu and Ag, is studied by using the density-functional theory approach. The appearance of the surface phonon mode can give rise to a strong enhancement…
We introduce and experimentally demonstrate a class of surface bound states with algebraic decay in a one-dimensional tight-binding lattice. Such states have an energy embedded in the spectrum of scattered states and are structurally stable…
We propose a detailed description of the structure of the layer formed by polyelectrolyte chains adsorbed onto an oppositely charged surface in the semi-dilute regime. We combine the mean-field Poisson-Boltzmann-Edwards theory and the…
The electronic properties of bulk fcc americium and the (111) surface have been investigated with the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K suite of programs. The study is carried out…
Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors…
In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation functionals such as PBE (Perdew-Burke-Ernzerhof) in predicting…
The effect of substrate bias and surface gate voltage on the low temperature resistivity of a Si-MOSFET is studied for electron concentrations where the resistivity increases with increasing temperature. This technique offers two degrees of…
A consistent theory of electron energy-loss spectroscopy (EELS) includes two indispensable elements: (i) electronic response of the target system and (ii) quantum kinematics of probing electrons. While for the bulk materials and their…
Scanning transmission electron microscopy (STEM) combined with electron energy loss spectroscopy (EELS) has become a standard technique to map localized surface plasmon resonances with a nanometer spatial and a sufficient energy resolution…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
In the quest for dynamic multimodal probing of a material's structure and functionality, it is critical to be able to quantify the chemical state on the atomic and nanoscale using element specific electronic and structurally sensitive tools…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…