Related papers: The GaAs Equilibrium Crystal Shape from First-Prin…
An anisotropic surface energy is the integral of an energy density that depends on the normal at each point over the considered surface, and it is a generalization of surface area. The minimizer of such an energy among all closed surfaces…
We investigate equilibrium configurations for surface energies which contain the squared $L^2$ norm of the difference of the mean curvature H and the spontaneous curvature $c_o$ coupled with the elastic energy of the boundary curve, which…
The internal energy of hard spheres (HS) is the same as that of an ideal gas, so that the energy route to thermodynamics becomes useless. This problem can be avoided by taking an interaction potential that reduces to the HS one in certain…
In honoring the seminal contribution of Henry Eyring and Michael Polanyi who first introduced the concept of potential energy surfaces (PESs) to describe chemical reactions in gas-phase [Z. Phys. Chem. 12, 279-311, (1931)], this work comes…
We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation,…
A combination of experimental and numerical calculations on metallic silver and platinum nanoparticles deposited on silica substrates is presented, with a focus on the metal-substrate interactions. Experimentally, the nanoparticles are…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
We define the coarse-grained entropy of a `normal' surface $\sigma$, i.e., a surface that is neither trapped nor antitrapped. Following Engelhardt and Wall, the entropy is defined in terms of the area of an auxiliary extremal surface. This…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
We have investigated the initial growth of Fe on GaAs(110) by means of density functional theory. In contrast to the conventionally used (001)-surface the (110)-surface does not reconstruct. Therefore, a flat interface and small diffusion…
The nature of the alpha-Sn/Ge(111) surface is still a matter of debate. In particular, two possible configurations have been proposed for the 3x3 ground state of this surface: one with two Sn adatoms in a lower position with respect to the…
Networks of steps, seen in STM observations of vicinal surfaces on Au and Pt (110), are analyzed. A simple model is introduced for the calculation of the free energy of the networks as function of the slope parameters, valid at low step…
Liquid crystals with molecules constrained to the tangent bundle of a curved surface show interesting phenomena resulting from the tight coupling of the elastic and bulk free energies of the liquid crystal with geometric properties of the…
A continuum theory is used to predict scaling laws for the morphological relaxation of crystal surfaces in two independent space dimensions. The goal is to unify previously disconnected experimental observations of decaying surface…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
At low temperatures the configurational phase space of a macroscopic complex system (e.g., a spin-glass) of $N\sim 10^{23}$ interacting particles may split into an exponential number $\Omega_s \sim \exp({\rm const} \times N)$ of ergodic…
We derive the exact formula for thermal-equilibrium spacing distribution of one-dimensional particle gas with repulsive potential depending on the distance r between the neighboring particles. We are focused on the power-law potentials…
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 have calculated surface energies and surface magnetic order of various low-indexed surfaces of monoatomic Fe, Co, and Pt, and binary, ordered FePt, CoPt, and MnPt using density functional theory. Our results for the binary systems…
We have determined the equilibrium shape of graphene domains grown on Ni(111) via carbon segregation at 925{\deg}C. In situ, spatially-resolved electron diffraction measurements were used to determine the crystallographic orientation of the…