Related papers: Absolute surface energy determination
A complete knowledge of absolute surface energies with any arbitrary crystal orientation is important for the improvements of semiconductor devices because it determines the equilibrium and nonequilibrium crystal shapes of thin films and…
Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…
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…
Semi-empirical mass formula of the atomic nucleus describe binding energies of the nuclei. In the simple form of this formula, there are five terms related to the properties of the nuclear structure. The coefficients in each terms can be…
We study the stability of closed, not necessarily smooth, equilibrium surfaces of an anisotropic surface energy for which the Wulff shape is not necessarily smooth. We show that if the Cahn Hoffman field can be extended continuously to the…
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…
A general scheme has been proposed to study the critical behaviour of integrable interaction-round-a-face models with fixed boundary conditions. It has been shown that the boundary crossing symmetry plays an important role in determining…
While measurements of the polar dependence of the surface free energy are easily available, measurements of the whole polar dependence of the surface stress of a crystal do not exist. In this paper is presented a new procedure that allows,…
A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting very large unit cells. The instability of the stressed,…
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…
Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential density-functional approach. The…
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…
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 formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy…
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…
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…
The thermodynamics and mechanics of the surface of a deformable body are studied here, following and refining the general approach of Gibbs. It is first shown that the 'local' thermodynamic variables of the state of the surface are only the…
A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an excess step stress that is the step analogy of surface stress.…
In the present paper, we show a simple method to obtain fittings for the surface and curvature tensions. The method uses the nuclear mass of a spherical fully ionized atom and a simple expression for the binding energy such that a least…
We present a complete prescription for the numerical calculation of surface Green's functions and self-energies of semi-infinite quasi-onedimensional systems. Our work extends the results of Sanvito et al. [1] generating a robust algorithm…