Related papers: Structure and dynamics of Rh surfaces
Surface reconstructions of Au film on Pd(110) substrate are studied using a local Einstein approximation to quasiharmonic theory with the Sutton-Chen interatomic potential. Temperature dependent surface free energies for different coverages…
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…
Using a Fourier approach we offer a general solution to calculations of slip velocity within the circuit description of the electro-hydrodynamics in a binary electrolyte confined by a plane surface with a modulated surface potential. We…
We formulate and apply a theory of electron-phonon interactions for the surface state of a strong topological insulator. Phonons are modelled using an isotropic elastic continuum theory with stress-free boundary conditions and interact with…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…
Normal contact behaviour between non adhesive fractal rough particles is studied using a finite element method (FEM). A series of spherical grain surfaces with distinguished roughness features are generated by means of Spherical Harmonics.…
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…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
The electronic and crystallographic structure of the graphene/Rh(111) moir\'e lattice is studied via combination of density-functional theory calculations and scanning tunneling and atomic force microscopy (STM and AFM). Whereas the…
I present the mathematical structure of classical phonon theory in a general form, which emphasizes the wave natures of phonons, and which can serve as a robust foundation for further development of the theory of strongly interacting…
We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…
We report a molecular dynamics simulation of selenium, described by a three-body interaction. The temperatures T_g and T_c and the structural properties are in agreement with experiment. The mean nearest neighbor coordination number is 2.1.…
Particle-based simulations are performed to study the post-relaxation dynamics of functionalized (patchy) colloids adsorbed on an attractive substrate. Kinetically arrested structures that depend on the number of adsorbed particles and the…
We consider the spin correlation functions for rare-earth compounds in their paramagnetic state with the aim to understand the temperature dependence of the quasi-elastic and crystal-field linewidths and the spin-lattice relaxation rates…
We investigate the use of first principles thermodynamics based on periodic density functional theory (DFT) to examine the gas-surface chemistry of an oxidized ruthenium surface reacting with hydrogen gas. This reaction system features in…
The anharmonicity of the acoustic phonon dispersion of graphene has been studied by the harmonic linear response (HLR) approach at finite temperature. This is a non-perturbative method based on the linear response of the system to applied…
After summarizing the phenomenology of pressure amorphization (PA), we present a theory of PA based on the notion that one or more branches of the phonon spectrum soften and flatten with increasing pressure. The theory expresses the…
The present study concerns the dynamic radiation force on solid elastic spheres exerted by a plane wave with two frequencies (bichromatic wave) considering the nonlinearity of the fluid. Our approach is based on solving the wave scattering…