Structural and vibrational properties of two-dimensional MnxOy\rm Mn_xO_y nanolayers on Pd(100)

Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the multitude of phases experimentally observed we focus our attention on four structures which can be classified into two distinct regimes, characterized by different building blocks. Two oxygen-rich phases are described in terms of MnO(111)-like O-Mn-O trilayers, whereas the other two have a lower oxygen content and are based on a MnO(100)-like monolayer structure. The excellent agreement between calculated and experimental scanning tunneling microscopy images and vibrational electron energy loss spectra allows for a detailed atomic description of the explored models.Comment: 14 pages, 11 figure

Equilibrium crystal shapes in the Potts model

The three-dimensional $q$-state Potts model, forced into coexistence by fixing the density of one state, is studied for $q=2$, 3, 4, and 6. As a function of temperature and number of states, we studied the resulting equilibrium droplet shapes. A theoretical discussion is given of the interface properties at large values of $q$. We found a roughening transition for each of the numbers of states we studied, at temperatures that decrease with increasing $q$, but increase when measured as a fraction of the melting temperature. We also found equilibrium shapes closely approaching a sphere near the melting point, even though the three-dimensional Potts model with three or more states does not have a phase transition with a diverging length scale at the melting point.Comment: 6 pages, 3 figures, submitted to PR

Interplay between magnetic, electronic and vibrational effects in monolayer Mn_3O_4 grown on Pd(100)

The surface stabilized MnO(100)-like monolayer, characterised by a regular c(4x2) distribution of Mn vacancies, is studied by hybrid functionals and discussed in the light of available scanning tunneling microscopy and high-resolution electron energy loss spectroscopy data. We show that the use of hybrid functionals is crucial to account for the intermingled nature of magnetic ineractions, electron localization, structural distortions and surface phonons. The proposed Pd(100) supported Mn3O4 structure is excellently compatible with the experiments previously reported in literature.Comment: 16 pages, 5 figure

Fluctuations of an Atomic Ledge Bordering a Crystalline Facet

When a high symmetry facet joins the rounded part of a crystal, the step line density vanishes as sqrt(r) with r denoting the distance from the facet edge. This means that the ledge bordering the facet has a lot of space to meander as caused by thermal activation. We investigate the statistical properties of the border ledge fluctuations. In the scaling regime they turn out to be non-Gaussian and related to the edge statistics of GUE multi-matrix models.Comment: Version with major revisions -- RevTeX, 4 pages, 2 figure

Towards a first-principles theory of surface thermodynamics and kinetics

Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link these processes we combine state-of-the-art microscopic, and macroscopic phenomenological, theories. We apply our theory to the O/Ru(0001) system and calculate thermal desorption spectra, heat of adsorption, and the surface phase diagram. The agreement with experiment provides validity for our approach which thus identifies the way for a predictive simulation of surface thermodynamics and kinetics.Comment: 4 pages including 3 figures. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Theoretical study of O adlayers on Ru(0001)

Recent experiments performed at high pressures indicate that ruthenium can support unusually high concentrations of oxygen at the surface. To investigate the structure and stability of high coverage oxygen structures, we performed density functional theory calculations, within the generalized gradient approximation, for O adlayers on Ru(0001) from low coverage up to a full monolayer. We achieve quantitative agreement with previous low energy electron diffraction intensity analyses for the (2x2) and (2x1) phases and predict that an O adlayer with a (1x1) periodicity and coverage of 1 monolayer can form on Ru(0001), where the O adatoms occupy hcp-hollow sites.Comment: RevTeX, 6 pages, 4 figure

Surface structure of nickel oxide layers on a Rh(111) surface

The formation of nickel oxide nanolayers by oxidizing Ni overlayers on Rh(111) has been investigated and their structures are reported as a function of the nickel coverage and oxygen pressure. Scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS) and diffraction (XPD), and high-resolution electron energy loss spectroscopy (HREELS) have been applied to characterize the structure and stoichiometry of the nickel oxide nanolayers. Several different phases have been observed depending on the strain state of the metallic Ni overlayers. For the pseudomorphic Ni monolayer, two distinctly different oxide phases with (6 x 1)-Ni5O5 and (2 root 3 x 2)-Ni8O10 structures have been identified at oxygen-poor (p = 5 x 10(-8) mbar) and oxygen-rich (p >= 1 x 10(-6) mbar) conditions, respectively. Above one monolayer, where the Ni layers are relaxed, bulk-like NiO(100) films form at the O-rich conditions, whereas chemisorbed-type p(2 x 2)O-Ni(111) layers develop in the O-poor regime. X-ray photoelectron diffraction analysis has provided additional insight into the relaxation mechanism and the detailed atomic structure of the Ni-oxide nanolayers. (C) 2013 Elsevier B.V. All rights reserved