Related papers: Structure and Vibrations of the Vicinal Copper (21…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…
We study the effect of atomic relaxation on the structure of moir\'e patterns in twisted graphene on graphite and double layer graphene by large scale atomistic simulations. The reconstructed structure can be described as a superlattice of…
We consider the dynamical properties of a simple model of vibrational surface modes. We obtain the exact spectrum of surface excitations and discuss their dynamical features. In addition to the usually discussed localized and oscillatory…
Substrate disorder effects on the scaling properties of growing crystalline surfaces in solidification or epitaxial deposition processes are investigated. Within the harmonic approach there is a phase transition into a low-temperature…
We study the dynamics of surface waves on a semi-toroidal ring of water that is excited by vertical vibration. We create this specific fluid volume by patterning a glass plate with a hydrophobic coating, which confines the fluid to a…
We present an extensive study of structure, composition, electronic and magnetic properties of Ce--Pt surface intermetallic phases on Pt(111) as a function of their thickness. The sequence of structural phases appearing in low energy…
We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface,…
We study the effect of a constant electrical field applied on vicinal surfaces such as the Si$(111)$ surface. An electrical field parallel to the steps induces a meandering instability with a nonzero phase shift. Using the…
The dielectric response of surface stabilized ferroelectric liquid crystals with chevron layer structure is studied within low and intermediate frequency ranges, characteristic for collective molecular excitations. By analytically solving…
A calculation of the inelastic scattering rate of Xe atoms on Cu(111) is presented. We focus in the regimes of low and intermediate velocities, where the energy loss is mainly associated to the excitation electron-hole pairs in the…
Dynamics of vortices reflects the electronic states of quasiparticles in the core. To understand this, we investigated the following three issues. (1) We investigated the complex surface impedance, Zs, of YBa2Cu3Oy as a function of magnetic…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
The influence of the surface structure and vibration mode on the resistivity of Cu films and the corresponding size effect are investigated. The temperature dependent conductivities of the films with different surface morphologies are…
The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak…
We develop mean-field kinetic equations for a lattice gas model of a binary alloy with vacancies (ABv model) in which diffusion takes place by a vacancy mechanism. These equations are applied to the study of phase separation of finite…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
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…
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…
It is experimentally observed and theoretically proved that the distance between topmost layers of a metal surface has a contraction. However, well-known potentials such as Lennard-Jones and Morse potentials lead to an expansion of the…
We analyze a model of hypercubic random surfaces with an extrinsic curvature term in the action. We find a first order phase transition at finite coupling separating a branched polymer from a stable flat phase.