Related papers: Structure and dynamics of Rh surfaces
The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…
Using a combination of density-functional perturbation theory and the itinerant coherent potential approximation, we study the effects of atomic relaxation on the inelastic incoherent neutron scattering cross sections of disordered…
An analytical theory is presented for the damping of low-frequency adsorbate vibrations via resonant coupling to the substrate phonons. The system is treated classically, with the substrate modeled as a semi-infinite elastic continuum and…
One way to reduce the lattice thermal conductivity of solids is to induce additional phonon surface scattering through nanostructures. However, how phonons interact with boundaries, especially at the atomic level, is not well understood. In…
The dynamical properties of the high-density Ru(001)-(1$\times$1)-O phase has been investigated by a combined high-resolution electron energy loss spectroscopy and density functional theory study. Due to a strong static outward relaxation…
Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…
We present result of calculations of the surface phonon dispersion curves for Pt(110) using density functional theory in the local density approximation and norm conserving pseudopotentials in a mixed-basis approach. Linear response theory…
Ab initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states for the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are…
For amorphous solids, it has been intensely debated whether the traditional view on solids, in terms of the ground state and harmonic low energy excitations on top of it, such as phonons, is still valid. Recent theoretical developments of…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
We explore dynamic structural superlubricity for the case of a relatively large contact area, where the friction force is proportional to the area (exceeding $\sim 100\,nm^2$) experimentally, numerically, and theoretically. We use a setup…
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…
Electromagnetic interaction between a sub-wavelength particle (the `probe') and a material surface (the `sample') is studied theoretically. The interaction is shown to be governed by a series of resonances corresponding to surface polariton…
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…
Separating out the contributions of different scattering channels in strongly interacting metals is crucial in identifying the mechanisms that govern their properties. While momentum or current relaxation rates can be readily probed via…
Interactions between electrons and lattice vibrations are responsible for a wide range of material properties and applications. Recently, there has been considerable interest in the development of resonant inelastic x-ray scattering (RIXS)…
An approximate scaling relation is found for the transition temperature to a charge-density-wave instability in the anharmonic electron-phonon problem, which maps a wide range of interaction strengths, anharmonicities, and phonon…
We discuss different definitions of pressure for a system of active spherical particles driven by a non-thermal coloured noise. We show that mechanical, kinetic and free-energy based approaches lead to the same result up to first order in…
A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at…
The rheological properties of soft materials often exhibit surprisingly universal linear and non-linear features. Here we show that these properties can be unified by considering the effect of the strain-rate amplitude on the structural…