Related papers: The GaAs Equilibrium Crystal Shape from First-Prin…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
We consider a simple model for the assembly of chiral molecules in two dimensions driven by maximization of the contact area. We derive a macroscopic model described by a parameter taking nine possible values corresponding to the possible…
We enumerate all local minima of the energy landscape for model rigid adsorbates characterized by three or four equivalent binding sites (e.g., thiol groups) on a close-packed (111) surface of a face-centered-cubic crystal. We show that the…
We consider the numerical investigation of surface bound orientational order using unit tangential vector fields by means of a gradient-flow equation of a weak surface Frank-Oseen energy. The energy is composed of intrinsic and extrinsic…
We report on density functional total energy calculations of the step formation and interaction energies for vicinal TaC(001) surfaces. Our calculations show that double and triple-height steps are favored over single-height steps for a…
Chemical selectivity is a phenomenon displayed by potential energy surfaces (PES) that is relevant for many organic chemical reactions whose PES feature a valley-ridge inflection point (VRI) in the region between two sequential index-1…
In this thesis we study energy forms. These are quadratic forms on the space of real-valued measurable $m$-a.e. determined functions $$E:L^0(m) \to [0,\infty],$$ which assign to a measurable function $f$ its energy $E(f)$. Their two…
Charged fluids rotating around compact objects can form unique equilibrium structures when ambient large-scale electromagnetic fields combine with strong gravity. Equatorial as well as off-equatorial toroidal structures are among such…
Angle-resolved ultraviolet photoemission spectra are interpreted by combining the energetics and spatial properties of the contributing states. One-step calculations are in excellent agreement with new azimuthal experimental data for…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
High energy density ($\eps$) and temperature (T) links general relativity and hydrodynamics leading to a lower bound for the ratio of shear viscosity ($\eta$) and entropy density ($s$). We get the interesting result that the bound is…
Classically, surface tension is seen as a force per unit length or as energy per unit area. The surface energy is calculated thermodynamically on the surface of a mathematical layer with no thickness. The surface energy concept is certainly…
Theoretical predictions for lateral distribution function of electrons in extensive air showers based on scaling formalism are presented. Our results are tested by comparison with AGASA experimental data taking into account the contribution…
Using as a starting point conservation of momentum, a multiphase mechanical energy balance equation is derived that accounts for multiple material phases and interfaces present within a moving control volume. This balance is applied to a…
To solve some problems of celestial mechanics and astrophysics, three new models of an elliptical galaxy (EG) have been created, which are in good agreement with modern understanding of the structure of such galaxies. Based on these models,…
We study the adsorption behavior of Ga on (0001) GaN surfaces combining experimental specular reflection high-energy electron diffraction with theoretical investigations in the framework of a kinetic model for adsorption and ab initio…
We investigated the equilibrium properties of a one-dimensional system of classical particles which interact in pairs through a bounded repulsive potential with a Gaussian shape. Notwithstanding the absence of a proper fluid-solid phase…
Using a simple atomistic model of anharmonic nearest-neighbors interaction, we have calculated the step energies of strained hexagonal monolayer islands. These have been found to decrease with the absolute value of the misfit due to the…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
Analytic expressions for the energy eigenvalues and eigenfunctions of a one-dimensional harmonic crystal are obtained. The average energy and density profiles are obtained numerically as a function of temperature. A surprisingly large…