相关论文: The GaAs Equilibrium Crystal Shape from First-Prin…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
The surface free energy of ideal hard rods near curved hard surfaces is determined to second order in curvature for surfaces of general shape. In accordance with previous results for spherical and cylindrical surfaces it is found that this…
Geometric and topological bounds are obtained for the first energy level gap of a particle constrained to move on a compact surface in 3-space. Moreover, geometric properties are found which allows for stationary and uniformly distributed…
Given recipe of qualitative, kinetic modelling by geometric methods of three-dimensional dendritic crystals. Characteristic features of the perturbations appearing on the surface of a spherical body, leading to different scenarios of the…
Limited surface observations of turbulent heat fluxes result in incomplete knowledge about the surface energy balance that drives the climate system. Here, we developed a novel, purely physics-based analytical method grounded on the…
The energy dependence of such characteristics as a ratio of the total number of charged particles to the total flux of EAS Cherenkov radiation, a ratio of E(thr)>=1GeV muon flux density at the distance of 600m from a shower core to charged…
In this Letter we present first principle calculation of surface energies of rock-salt (B1), zinc-blende (B3), and wurtzite (B4) AlN allotropes. Out of several low-index facets, the highest energies are obtained for mono-atomic surfaces…
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…
Energy levels of the $1sns$ and $1snp$ states of ions along the helium isoelectronic sequence from carbon to uranium are calculated, with $n=3$-$7$. The computation is performed within the relativistic configuration-interaction method,…
Equilibrium crystal shapes (ECS) near facet ridge end points (FRE) are generically complex. We study the body-centered solid-on-solid model on a square lattice with an enhanced uniaxial interaction range to test the stability of the…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
We explore whether the topology of energy landscapes in chemical systems obeys any rules and what these rules are. To answer this and related questions we use several tools: (i)Reduced energy surface and its density of states, (ii)…
In this paper we study the equilibrium shape of an interface that represents the lateral boundary of a pore channel embedded in an elastomer. The model consists of a system of PDEs, comprising a linear elasticity equation for displacements…
The diffusivity of Ga and Al adatoms on the (2x4) reconstructed GaAs(001) surface are evaluated using detailed ab initio total energy calculations of the potential energy surface together with transition state theory. A strong diffusion…
Surface thermodynamics of minerals influence their properties and occurrence in both terrestrial and planetary systems. Using high-temperature oxide melt solution calorimetry, we report the first direct measurement of the surface energy of…
Smectic order on arbitrary curved substrate can be described by a differential form of rank one (1-form), whose geometric meaning is the differential of the local phase field of the density modulation. The exterior derivative of 1-form is…
The parametric equations of the plane curves determining the equilibrium shapes that a uniform inextensible elastic ring or tube could take subject to a uniform hydrostatic pressure are presented in an explicit analytic form. The…
We prove, by realistic microscopic calculations within the sp^3s^* Tight Binding method for GaAs (110) and (100), that the surface optical properties are not influenced by long-range crystal termination effects, and hence that they can be…
Spherically symmetric dark energy structures are investigated in the framework of a generalized Chaplygin gas (GCG), which has an equation of state of the form $P = - A/\rho^{\alpha}} $. We also study these in a modified GCG equation of…
We report total-energy calculations based on the density-functional theory that clarify microscopic mechanisms of initial stage of graphene formation on the SiC(0001) surface. We explore favorable reactions for desorption of either Si or C…