Related papers: Structure and dynamics of Rh surfaces
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The Two Temperature model of M I Kaganov, I M Lifshitz and L V Tanatarov (Sov. Phys. JETP 4, 173 (1957)) about relaxation between electrons and bulk phonons is extended to the case of surface phonons. The state of electrons and phonons is…
We analyze the surface energy and boundary layers for a chain of atoms at low temperature for an interaction potential of Lennard-Jones type. The pressure (stress) is assumed small but positive and bounded away from zero, while the…
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
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…
In this paper we study the low temperature kinetics of the electrons in the system composed of a quantum dot connected to two leads by solving the equation of motion. The decoherence and the relaxation of the system caused by the gate…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
We report a first principles study of the structure and the vibrational properties of the Si(100)-H(2 \times 1) surface in an electric field. The calculated vibrational parameters are used to model the vibrational modes in the presence of…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
We explore an efficient way to numerically evaluate the response of the surface stress of a metal to changes in its superficial charge density by analysis of the strain-dependence of the work function of the uncharged surface. As an…
In the present paper, we show a simple method to obtain fittings for the surface and curvature tensions. The method uses the nuclear mass of a spherical fully ionized atom and a simple expression for the binding energy such that a least…
Binding energy of symmetric nuclear matter can be accessed straightforwardly with the textbook mass-formula and a sample of nuclear masses. We show that, with a minimally modified formula (along the lines of the droplet model), the symmetry…
Dynamics of dissipation of a local phonon distribution to the substrate is a key issue in friction between sliding surfaces as well as in boundary lubrication. We consider a model system consisting of an excited nano-particle which is…
We analyze the disturbed flow in the supersonic laminar boundary layer when local heated elements are placed on the surface. It is exhibited that these flows are described in terms of free interaction theory for specific sizes of thermal…
The electronic structure, Fermi surface, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
We investigate the thermal behavior of the (111) surface of silver, using phonon frequencies obtained from ab initio total energy calculations, and anharmonic effects treated within a quasiharmonic approximation. Our results reproduce the…
We study theoretically the Raman spectrum of the rotated double-layer graphene, consisting of two graphene layers rotated with respect to each other by an arbitrary angle \theta. We find a relatively simple dependence of the Raman G peak…
In the standard treatment of heterogeneous nucleation on a surface, the energy of the surface is assumed to be homogeneous. Often its value is obtained from some macroscopic measurement. We ask the question what happens if we consider the…