相关论文: Surface relaxation and ferromagnetism of Rh(001)
Ab initio local-density-functional-theory calculations of formation energies, surface stress, and multilayer relaxations are reported for the (111), (100), and (110) surfaces of Rh. The study is performed using ultrasoft pseudopotentials…
Lattice relaxations, surface phonon spectra, surface energies, and work functions are calculated for Rh(100) and Rh(110) surfaces using density-functional theory and the full-potential linearized augmented plane wave method. Both, the…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
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…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
We report calculations indicating the presence of a surface magnetic moment for Rh(001), motivated by the detection of a finite moment by magnetic linear dichroism experiments. We show that, while the density functional with the local…
We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…
Surface effects on the electronic energy loss of charged particles entering a metal surface are investigated within linear-response theory, in the framework of time-dependent density functional theory. Interesting phenomena occur in the…
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…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…
The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of…
We derive new general expressions for the fluctuating electromagnetic field outside a homogeneous material surface. The analysis is based on general results from the thermodynamics of irreversible processes, and requires no consideration of…
A new general expression is derived for the fluctuating electromagnetic field outside a metal surface, in terms of its surface impedance. It provides a generalization to real metals of Lifshitz theory of molecular interactions between…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface,…