Asymptotic Capture-Number and Island-Size Distributions for One-Dimensional Irreversible Submonolayer Growth

Using a set of evolution equations [J.G. Amar {\it et al}, Phys. Rev. Lett. {\bf 86}, 3092 (2001)] for the average gap-size between islands, we calculate analytically the asymptotic scaled capture-number distribution (CND) for one-dimensional irreversible submonolayer growth of point islands. The predicted asymptotic CND is in reasonably good agreement with kinetic Monte-Carlo (KMC) results and leads to a \textit{non-divergent asymptotic} scaled island-size distribution (ISD). We then show that a slight modification of our analytical form leads to an analytic expression for the asymptotic CND and a resulting asymptotic ISD which are in excellent agreement with KMC simulations. We also show that in the asymptotic limit the self-averaging property of the capture zones holds exactly while the asymptotic scaled gap distribution is equal to the scaled CND.Comment: 4 pages, 1 figure, submitted to Phys. Rev.

Submonolayer Epitaxy Without A Critical Nucleus

The nucleation and growth of two--dimensional islands is studied with Monte Carlo simulations of a pair--bond solid--on--solid model of epitaxial growth. The conventional description of this problem in terms of a well--defined critical island size fails because no islands are absolutely stable against single atom detachment by thermal bond breaking. When two--bond scission is negligible, we find that the ratio of the dimer dissociation rate to the rate of adatom capture by dimers uniquely indexes both the island size distribution scaling function and the dependence of the island density on the flux and the substrate temperature. Effective pair-bond model parameters are found that yield excellent quantitative agreement with scaling functions measured for Fe/Fe(001).Comment: 8 pages, Postscript files (the paper and Figs. 1-3), uuencoded, compressed and tarred. Surface Science Letters, in press

Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra

Interpretation of x-ray absorption near-edge structure (XANES) experiments is often done via analyzing the role of particular atoms in the formation of specific peaks in the calculated spectrum. Typically, this is achieved by calculating the spectrum for a series of trial structures where various atoms are moved and/or removed. A more quantitative approach is presented here, based on comparing the probabilities that a XANES photoelectron of a given energy can be found near particular atoms. Such a photoelectron probability density can be consistently defined as a sum over squares of wave functions which describe participating photoelectron diffraction processes, weighted by their normalized cross sections. A fine structure in the energy dependence of these probabilities can be extracted and compared to XANES spectrum. As an illustration of this novel technique, we analyze the photoelectron probability density at the Ti K pre-edge of TiS2 and at the Ti K-edge of rutile TiO2.Comment: Journal abstract available on-line at http://link.aps.org/abstract/PRB/v65/e20511

Model for nucleation in GaAs homoepitaxy derived from first principles

The initial steps of MBE growth of GaAs on beta 2-reconstructed GaAs(001) are investigated by performing total energy and electronic structure calculations using density functional theory and a repeated slab model of the surface. We study the interaction and clustering of adsorbed Ga atoms and the adsorption of As_2 molecules onto Ga atom clusters adsorbed on the surface. The stable nuclei consist of bound pairs of Ga adatoms, which originate either from dimerization or from an indirect interaction mediated through the substrate reconstruction. As_2 adsorption is found to be strongly exothermic on sites with a square array of four Ga dangling bonds. Comparing two scenarios where the first As_2 gets incorporated in the incomplete surface layer, or alternatively in a new added layer, we find the first scenario to be preferable. In summary, the calculations suggest that nucleation of a new atomic layer is most likely on top of those surface regions where a partial filling of trenches in the surface has occurred before.Comment: 8 pages, 14 figures, Submitted to Phys. Rev. B (December 15, 1998). Other related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Determination of step--edge barriers to interlayer transport from surface morphology during the initial stages of homoepitaxial growth

We use analytic formulae obtained from a simple model of crystal growth by molecular--beam epitaxy to determine step--edge barriers to interlayer transport. The method is based on information about the surface morphology at the onset of nucleation on top of first--layer islands in the submonolayer coverage regime of homoepitaxial growth. The formulae are tested using kinetic Monte Carlo simulations of a solid--on--solid model and applied to estimate step--edge barriers from scanning--tunneling microscopy data on initial stages of Fe(001), Pt(111), and Ag(111) homoepitaxy.Comment: 4 pages, a Postscript file, uuencoded and compressed. Physical Review B, Rapid Communications, in press

Crossover effects in the Wolf-Villain model of epitaxial growth in 1+1 and 2+1 dimensions

A simple model of epitaxial growth proposed by Wolf and Villain is investigated using extensive computer simulations. We find an unexpectedly complex crossover behavior of the original model in both 1+1 and 2+1 dimensions. A crossover from the effective growth exponent $\beta_{\rm eff}\!\approx\!0.37$ to $\beta_{\rm eff}\!\approx\!0.33$ is observed in 1+1 dimensions, whereas additional crossovers, which we believe are to the scaling behavior of an Edwards--Wilkinson type, are observed in both 1+1 and 2+1 dimensions. Anomalous scaling due to power--law growth of the average step height is found in 1+1 D, and also at short time and length scales in 2+1~D. The roughness exponents $\zeta_{\rm eff}^{\rm c}$ obtained from the height--height correlation functions in 1+1~D ($\approx\!3/4$) and 2+1~D ($\approx\!2/3$) cannot be simultaneously explained by any of the continuum equations proposed so far to describe epitaxial growth.Comment: 11 pages, REVTeX 3.0, IC-DDV-93-00

Analytical solution of generalized Burton--Cabrera--Frank equations for growth and post--growth equilibration on vicinal surfaces

We investigate growth on vicinal surfaces by molecular beam epitaxy making use of a generalized Burton--Cabrera--Frank model. Our primary aim is to propose and implement a novel analytical program based on a perturbative solution of the non--linear equations describing the coupled adatom and dimer kinetics. These equations are considered as originating from a fully microscopic description that allows the step boundary conditions to be directly formulated in terms of the sticking coefficients at each step. As an example, we study the importance of diffusion barriers for adatoms hopping down descending steps (Schwoebel effect) during growth and post-growth equilibration of the surface.Comment: 16 pages, REVTeX 3.0, IC-DDV-94-00

Surface Kinetics and Generation of Different Terms in a Conservative Growth Equation

A method based on the kinetics of adatoms on a growing surface under epitaxial growth at low temperature in (1+1) dimensions is proposed to obtain a closed form of local growth equation. It can be generalized to any growth problem as long as diffusion of adatoms govern the surface morphology. The method can be easily extended to higher dimensions. The kinetic processes contributing to various terms in the growth equation (GE) are identified from the analysis of in-plane and downward hops. In particular, processes corresponding to the (h -> -h) symmetry breaking term and curvature dependent term are discussed. Consequence of these terms on the stable and unstable transition in (1+1) dimensions is analyzed. In (2+1) dimensions it is shown that an additional (h -> -h) symmetry breaking term is generated due to the in-plane curvature associated with the mound like structures. This term is independent of any diffusion barrier differences between in-plane and out of-plane migration. It is argued that terms generated in the presence of downward hops are the relevant terms in a GE. Growth equation in the closed form is obtained for various growth models introduced to capture most of the processes in experimental Molecular Beam Epitaxial growth. Effect of dissociation is also considered and is seen to have stabilizing effect on the growth. It is shown that for uphill current the GE approach fails to describe the growth since a given GE is not valid over the entire substrate.Comment: 14 pages, 7 figure

Polarized x-ray absorption spectra of CuGeO3 at the Cu and Ge K edges

Polarized x-ray absorption near edge structure (XANES) spectra at both the Cu and the Ge K-edges of CuGeO3 are measured and calculated relying on the real-space multiple-scattering formalism within a one-electron approach. The polarization components are resolved not only in the unit cell coordinate system but also in a local frame attached to the nearest neighborhood of the photoabsorbing Cu atom. In that way, features which resist a particular theoretical description can be identified. We have found that it is the out-of-CuO4-plane p_{z'} component which defies the one-electron calculation based on the muffin-tin potential. For the Ge K-edge XANES, the agreement between the theory and the experiment appears to be better for those polarization components which probe more compact local surroundings than for those which probe regions with lower atomic density. Paper published in Phys. Rev. B 66, 155119 (2002) and available on-line at http://link.aps.org/abstract/PRB/v66/e155119.Comment: 15 pages, 6 figures. Published in Physical Review B, abstract available on-line at http://link.aps.org/abstract/PRB/e15511

From dynamical scaling to local scale-invariance: a tutorial

Dynamical scaling arises naturally in various many-body systems far from equilibrium. After a short historical overview, the elements of possible extensions of dynamical scaling to a local scale-invariance will be introduced. Schr\"odinger-invariance, the most simple example of local scale-invariance, will be introduced as a dynamical symmetry in the Edwards-Wilkinson universality class of interface growth. The Lie algebra construction, its representations and the Bargman superselection rules will be combined with non-equilibrium Janssen-de Dominicis field-theory to produce explicit predictions for responses and correlators, which can be compared to the results of explicit model studies. At the next level, the study of non-stationary states requires to go over, from Schr\"odinger-invariance, to ageing-invariance. The ageing algebra admits new representations, which acts as dynamical symmetries on more general equations, and imply that each non-equilibrium scaling operator is characterised by two distinct, independent scaling dimensions. Tests of ageing-invariance are described, in the Glauber-Ising and spherical models of a phase-ordering ferromagnet and the Arcetri model of interface growth.Comment: 1+ 23 pages, 2 figures, final for