Related papers: Structure and dynamics of Rh surfaces
The thermal evolution of the energies and free energies of a set of spherical and near-spherical nuclei spanning the whole periodic table are calculated in the subtracted finite-temperature Thomas- Fermi framework with the zero-range…
The efficiency of an atomic interferometer in proximity of a surface is discussed. We first study which is the best choice of frequency for a pulse acting on internal atomic transitions in the same well. Then considering the modification of…
Understanding mechanisms for energy dissipation from nanoparticles in contact with large samples is a central problem in describing friction microscopically. Calculation of the reduced density matrix appears to be the most suitable metho to…
The electronic structure, optical and x-ray absorption spectra, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions,…
The surface free energies, interfacial tensions and correlation lengths of the Andrews-Baxter-Forrester models in regimes III and IV are calculated with fixed boundary conditions. The interfacial tensions are calculated between arbitrary…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
The possible occurrence of either a charge-density-wave or a Kohn anomaly is governed by the presence of Fermi-surface nesting and the subtle interaction of electrons and phonons. Recent experimental and theoretical investigations suggest…
The surface tension of interacting polymers in a good solvent is calculated theoretically and by computer simulations for a planar wall geometry and for the insertion of a single colloidal hard-sphere. This is achieved for the planar wall…
We employ inelastic helium atom-surface scattering to measure the low energy phonon dispersion along high-symmetry directions on the surface of the topological insulator Bi$_2$Te$_3$. Results indicate that one particular low-frequency…
The boundary sheath of a low temperature plasma comprises typically only a small fraction of its volume but is responsible for many aspects of the macroscopic behavior. A thorough understanding of the sheath dynamics is therefore of…
A simple pseudopotential model is proposed, which allows the phonon spectra and temperature dependence of the lattice heat capacity of Ir and Rh be described with a high enough accuracy. A careful comparison of the calculated and…
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
A quantum description of the surface waves in an isotropic elastic body without the use of the semiclassical quantization is proposed. The problem about the surface waves is formulated in the Lagrangian and Hamiltonian representations.…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
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…
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and…
We run molecular dynamics simulations of folded graphene sheets and present a procedure to measure the sliding friction in these systems based on the rate of decay of a damped-harmonic oscillator. This procedure allowed us to study the…
We present a comparative assessment of the features of inelastic atom-surface scattering spectra that are produced by several different forms of linear and nonlinear phonon coupling to the projectile atom. Starting from a simple theoretical…
We investigated the lattice dynamics of the unconventional superconductor LiFeAs using inelastic neutron scattering experiments and density-functional theory (DFT) calculations. By comparing the neutron scattering intensities with…