相关论文: The GaAs Equilibrium Crystal Shape from First-Prin…
The topology and the geometry of a surface play a fundamental role in determining the equilibrium configurations of thin films of liquid crystals. We propose here a theoretical analysis of a recently introduced surface Frank energy, in the…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
The theoretical treatment of mixed-crystals is very demanding. A straight-forward approach to attack this problem is using a super cell method (SCM). Another one is the Virtual Crystal Approximation (VCA), which is a feature of the Vienna…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…
In order to predict the potential energy surface (PES) from measured structure in equilibrium state, one should typically perform trial-and-error statistical thermodynamic simulation with assumed multibody interactions. Very recently, we…
We consider both equilibrium and kinetic aspects of the phase separation (``thermal faceting") of thermodynamically unstable crystal surfaces into a hill--valley structure. The model we study is an Ising lattice gas for a simple cubic…
We derive a simple rule to determine surface plasmon energies, based on the geometrical properties of the surface of the metal. We apply this concept to obtain the surface plasmon energies in wedges, corners and conical tips. The results…
We consider nematic liquid crystals in a bounded, convex polyhedron described by a director field n(r) subject to tangent boundary conditions. We derive lower bounds for the one-constant elastic energy in terms of topological invariants.…
Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…
Structural and optical properties of MBE-grown GaAs(001) surface have been studied by reflection high-energy electron diffraction and single-wavelength ellipsometry under dynamic conditions of ramp heating after desorption of passivating…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials for gallium and arsenic have been used to investigate the chemisorption of atomic oxygen on the…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
Computing equilibrium shapes of crystals (ESC) is a challenging problem in materials science that involves minimizing an orientation-dependent (i.e., anisotropic) surface energy functional subject to a prescribed mass constraint. The highly…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
The relaxation of axisymmetric crystal surfaces with a single facet below the roughening transition is studied via a continuum approach that accounts for step energy g_1 and step-step interaction energy g_3>0. For diffusion-limited…
The surface segregation of indium atoms in InGaAs is investigated using first-principles calculations based on density functional theory. Through the calculation of segregation energies for (100), (110), and (111) surfaces of GaAs we…
On the basis of the zero-temperature grand canonical ensemble generalization of the energy E[N,N_s,v,B] for fractional particle N and spin N_s numbers, the energy surface over the (N,N_s) plane is displayed and analyzed in the case of…
We derive the energy of the surface between the normal and superfluid components of a mixed phase of a system composed of two particle species with different densities. The surface energy is obtained by the integration of the free energy…
We study the effect of boundary rugosity in nematic liquid crystalline systems. We consider a highly general formulation of the problem, able to simultaneously deal with several liquid crystal theories. We use techniques of Gamma…