We study the electronic structure of Mott-Hubbard systems SrVO3 and CaVO3 with bulk and surface-sensitive high-resolution photoemission spectroscopy, using a vacuum ultraviolet laser, synchrotron radiation, and a discharge lamp (hv = 7-21 eV). A systematic suppression of the density of states (DOS) within approximately 0.2 eV of the Fermi level (EF) is found on decreasing photon energy, i.e., o...

The basic physics of nucleation in solid single-crystal nanoparticles is revealed by a phase-field theory that includes surface energy, chemical reactions and coherency strain. In contrast to binary fluids, which form arbitrary contact angles at surfaces, complete “wetting” by one phase is favored at binary solid surfaces. Nucleation occurs when surface wetting becomes unstable, as the chemical...

Orientation distributions in droplets of liquid crystals with homeotropic anchoring are computed with a simulated annealing algorithm that minimizes the free energy of the Oseen-Frank continuum theory. The droplets exhibit multiple orientational steady states that are separated by finite energy barriers over the entire range of the dimensionless ratio of surface to elastic forces, with maximum ...

A concise method for following the evolving geometry of a moving surface using Lagrangian coordinates is described. All computations can be done in the fixed geometry of the initial surface despite the evolving complexity of the moving surface. The method is applied to three problems in nonlinear elasticity: the bulging of a thin plate under pressure (the original motivation for Föppl-von Karma...

Second order Rayleigh Schrödinger perturbation theory is applied to calculate the correlation energy contribution to the London dispersion interaction to approximate the interaction of the He and Ne with the MgO(100) surface; single particle orbitals using either Hartree-Fock theory or hybrid-exchange density functional theory are used as the reference state.

Six-dimensional quantum dynamical calculations of the scattering of H2 from a Pd (100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the PES strong off-specular and rotationally inelastic diffraction is found. The dependence of the diffraction intensitities on the incident kinetic energy is cl...

Calculations indicate that the introduction of hydrogen into the body–centred cubic and face-centred cubic allotropes of iron in both cases reduces the {100} surface energy. The reduction is rather small in magnitude so this mechanism cannot present the major cause of the well–known hydrogen embrittlement phenomenon. Consistent with the theory of grain boundary embrittlement in iron, carbon is ...

A general unified theory of field (van der Waals, electric, etc.)-induced surface instabilities in thin viscoelastic films that accounts for a destabilizing field and stabilizing effects of elastic strain and surface energy is presented. The present theory seamlessly covers the instability and its different regimes in films ranging from elastic to viscous, from adhesive (confined) to wetting (f...

Surface phonons, conductivities, and loss functions are calculated for reconstructed (2×1), p(2×2) and c(4×2) clean Si(001) surfaces, and (2×1) H and D covered Si(001) surfaces. Surface conductivities perpendicular to the surface are significantly smaller than conductivities parallel to the surface. The surface loss function is compared to high resolution electron energy loss measurements. Ther...