相关论文: Equilibrium properties of simple metal thin films …
We examine thin films of two simple metals (aluminum and lithium) in the stabilized jellium model, a modification of the regular jellium model in which a constant potential is added inside the metal to stabilize the system for a given…
The interlayer spacings near the surface of a crystal are different from that of the bulk. As a result, the value of the ionic density in the normal direction and near to the surface shows some oscillations around the bulk value. To…
In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…
We compare Kohn-Sham results (density, cohesive energy, size and effect of charging) of the Spherical Averaged Pseudopotential Model with the Stabilized Jellium Model for clusters of sodium and aluminum with less than 20 atoms. We find that…
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…
In this work, we have used the exchange-only optimized effective potential in the self-consistent calculations of the density functional Kohn-Sham equations for simple metal clusters in stabilized jellium model with self-compression. The…
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…
In nano-structures such as thin films electron confinement results in the quantization of energy levels in the direction perpendicular to the film. The discretization of the energy levels leads to the oscillatory dependence of many…
We examine first-order perturbative results based on jellium for the surface energy of slabs of simple metals, using various local pseudopotentials (Ashcroft, Heine-Abarenkov and evanescent core). The difference between the pseudopotential…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
First-principles calculations of Cu(001) free-standing thin films have been performed to investigate the oscillatory quantum size effects exhibited in surface energy, work function, atomic relaxation, and adsorption energy of the cesium…
We suggest a method for the self-consistent calculations of characteristics of metal films in dielectric environment. Within a modified Kohn-Sham method and stabilized jellium model, the most interesting case of asymmetric metal-dielectric…
We have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for an $N$-electron cluster, the equilibrium…
Using the stabilized jellium model in two schemes of `relaxed' and `rigid', we have calculated the dissociation energies and the fission barrier heights for the binary fragmentations of singly-ionized and doubly-ionized Ag clusters. In the…
We study strongly confined plasmons in ultrathin gold and silver films by simulating electron energy-loss spectroscopy (EELS). Plasmon dispersion relations are directly retrieved from the energy- and momentum-resolved loss probability under…
The electronic properties of thin metallic films deviate from the corresponding bulk ones when the film thickness is comparable with the wavelength of the electrons at the Fermi level due to quantum size effects (QSE). QSE are expected to…
This report presents a systematic understanding of the nature behind the unusual behavior of a nanosolid, and a surface as well, in mechanics, thermodynamics, acoustics, optoelectronics, magnetism, dielectrics, atomic diffusivity and…
Morphological instability of a planar surface ([111], [011], or [001]) of an ultra-thin metal film is studied in a parameter space formed by three major effects (the quantum size effect, the surface energy anisotropy and the surface stress)…
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…
The effect of random surface roughness on quantum size effect in thin films is discussed. The conductivity of quantized metal films is analyzed for different types of experimentally identified correlation functions of surface…