Related papers: Semi-infinite jellium: Step potential model
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
The chemical potential and the work function of an aluminum film, which (1) is in vacuum and (2) is located on a dielectric substrate is calculated within the model of non-interacting electrons located in an asymmetric rectangular potential…
Effective pair interactions with a soft-repulsive component are a well-known feature of polymer solutions and colloidal suspensions, but they also provide a key to interpret the high-pressure behaviour of simple elements. We have computed…
In this work we obtain the exact analytical scattering solutions of a particle (electron or hole) in a semiconductor double heterojunction - potential well / barrier - where the effective mass of the particle varies with position inside the…
A new method to obtain a local parameterization for the exchange term in the many--body electronic problem is presented. The approach amounts to the introduction of a coordinate dependent electron effective mass. Numerical results for…
A semi-relativistic Pauli-Fierz model is defined by the sum of the free Hamiltonian $H_{\rm f}$ of a Boson Fock space, an nuclear potential $V$ and a relativistic kinetic energy: $$ H=\sqrt{[\sigma\cdot(\mathbf{p}+e\mathbf{A})]^2+M^2} - M +…
We investigate some surfaces of a paradigmatic sp bonded metal--namely, Al(110), Al(100), and Al(111)--by means of the "electron localization function" (ELF), implemented in a first-principle pseudopotential framework. ELF is a ground-state…
The surface of an insulating material irradiated by a beam of low energy electrons charges positively if the yield of secondary electron is greater than unity. For such a dynamical equilibrium, the thermodynamic properties have been…
Using a first-principle pseudopotential approach, we have investigated the Schottky barrier heights of abrupt Al/Ge, Al/GaAs, Al/AlAs, and Al/ZnSe (100) junctions, and their dependence on the semiconductor chemical composition and surface…
A simple expression is derived for the band structure of a one-dimensional periodic potential in terms of two solutions of the Schroedinger equation within the unit cell, one with a zero-derivative boundary condition on the left-hand end of…
A complete knowledge of absolute surface energies with any arbitrary crystal orientation is important for the improvements of semiconductor devices because it determines the equilibrium and nonequilibrium crystal shapes of thin films and…
High-precision results are reported for the energy levels of $2{^1S}$ and $2{^1P}$ states of the beryllium atom. Calculations are performed using fully correlated Gaussian basis sets and taking into account the relativistic, quantum…
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…
We study the homogenized energy densities of periodic ferromagnetic Ising systems. We prove that, for finite range interactions, the homogenized energy density, identifying the effective limit, is crystalline, i.e. its Wulff crystal is a…
We consider an electrolyte solution confined by semipermeable membranes in contact with a salt-free solvent. Membranes are uncharged, but since small counter-ions leak-out into infinite salt-free reservoirs, we observe a distance-dependent…
By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…
A new classical potential for methyl-thiol on a Au(111) surface has been developed using density functional theory electronic structure calculations. Energy surfaces between methyl-thiol and a gold surface were investigated in terms of…
We study semi-infinite particle systems on the one-dimensional integer lattice, where each particle performs a continuous-time nearest-neighbour random walk, with jump rates intrinsic to each particle, subject to an exclusion interaction…
We analyze the energy barriers that allow escapes from a given local minimum in a mean-field model of glasses. We perform this study by using the Kac-Rice method and computing the typical number of critical points of the energy function at…
We have calculated the background energy ($V_0$) for positrons in noble gases with an \emph{ab initio} potential and the Wigner-Seitz (WS) ansatz. {\col In contrast to the general pseudo-potential approach, we have used accurate \emph{ab…