Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics

The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of non-particle conserving simulation methods. We present an example of a surface Grand Canonical Monte Carlo applied to the transformation of a square non reconstructed surface to the hexagonally covered low temperature stable Au(100). On the other hand, classical Molecular Dynamics allows to investigate microscopic details of the reconstruction dynamics, and we show, as an example, retraction of a step and its interplay with the surface reconstruction/deconstruction mechanism.Comment: 9 pages, 5 figures, accepted for publication in Surf. Rev. and Letters (ICSOS-6

Multiple jumps and vacancy diffusion in a face-centered cubic metal

The diffusion of monovacancies in gold has been studied by computer simulation. Multiple jumps have been found to play a central role in the atomic dynamics at high temperature, and have been shown to be responsible for an upward curvature in the Arrhenius plot of the diffusion coefficient. Appropriate saddle points on the potential energy surface have been found, supporting the interpretation of vacancy multiple jumps as distinct migration mechanisms.Comment: 16 page

Bent surface free energy differences from simulation

We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem formula, and subsequent integration of the stress with respect to strain as a function of bending curvature. The method is exemplified by obtaining and comparing free energy changes with curvature of various reconstructed Au(001) surfaces.Comment: 14 pages, 2 figures, accepted for publication in Surface Science (ECOSS-19

Melting and nonmelting of solid surfaces and nanosystems

We present an extensive but concise review of our present understanding, largely based on theory and simulation work from our group, on the equilibrium behavior of solid surfaces and nanosystems close to the bulk melting point. In the first part we define phenomena, in particular surface melting and nonmelting, and review some related theoretical approaches, from heuristic theories to computer simulation. In the second part we describe the surface melting/nonmelting behavior of several different classes of solids, ranging from van der Waals crystals, to valence semiconductors, to ionic crystals and metals. In the third part, we address special cases such as strained solids, the defreezing of glass surfaces, and rotational surface melting. Next, we digress briefly to surface layering of a liquid metal, possibly leading to solid-like or hexatic two dimensional phases floating on the liquid. In the final part, the relationship of surface melting to the premelting of nanoclusters and nanowires is reviewed.Comment: 54 pages, 26 figure

On c=1c=1 critical phases in anisotropic spin-1 chains

Quantum spin-1 chains may develop massless phases in presence of Ising-like and single-ion anisotropies. We have studied c=1 critical phases by means of both analytical techniques, including a mapping of the lattice Hamiltonian onto an O(2) nonlinear sigma model, and a multi-target DMRG algorithm which allows for accurate calculation of excited states. We find excellent quantitative agreement with the theoretical predictions and conclude that a pure Gaussian model, without any orbifold construction, describes correctly the low-energy physics of these critical phases. This combined analysis indicates that the multicritical point at large single-ion anisotropy does not belong to the same universality class as the Takhtajan-Babujian Hamiltonian as claimed in the past. A link between string-order correlation functions and twisting vertex operators, along the c=1 line that ends at this point, is also suggested.Comment: 9 pages, 3 figures, svjour format, submitted to Eur. Phys. J.

DMRG Simulation of the SU(3) AFM Heisenberg Model

We analyze the antiferromagnetic $\text{SU}(3)$ Heisenberg chain by means of the Density Matrix Renormalization Group (DMRG). The results confirm that the model is critical and the computation of its central charge and the scaling dimensions of the first excited states show that the underlying low energy conformal field theory is the $\text{SU}(3)_1$ Wess-Zumino-Novikov-Witten model.Comment: corrections and improvements adde

Magnetic properties of commensurate Bose-Bose mixtures in one-dimensional optical lattices

We investigate magnetic properties of strongly interacting bosonic mixtures confined in one dimensional geometries, focusing on recently realized Rb-K gases with tunable interspecies interactions. By combining analytical perturbation theory results with density-matrix-renormalization group calculations, we provide quantitative estimates of the ground state phase diagram as a function of the relevant microscopic quantities, identifying the more favorable experimental regimes in order to access the various magnetic phases. Finally, we qualitatively discuss the observability of such phases in realistic setups when finite temperature effects have to be considered.Comment: 9 pages, 7 figures, to be published in EPJ ST special issue on "Novel Quantum Phases and Mesoscopic Physics in Quantum Gases

Lattices and Their Continuum Limits

We address the problem of the continuum limit for a system of Hausdorff lattices (namely lattices of isolated points) approximating a topological space $M$. The correct framework is that of projective systems. The projective limit is a universal space from which $M$ can be recovered as a quotient. We dualize the construction to approximate the algebra ${\cal C}(M)$ of continuous functions on $M$. In a companion paper we shall extend this analysis to systems of noncommutative lattices (non Hausdorff lattices).Comment: 11 pages, 1 Figure included in the LaTeX Source New version, minor modifications (typos corrected) and a correction in the list of author

Phase separation and pairing regimes in the one-dimensional asymmetric Hubbard model

We address some open questions regarding the phase diagram of the one-dimensional Hubbard model with asymmetric hopping coefficients and balanced species. In the attractive regime we present a numerical study of the passage from on-site pairing dominant correlations at small asymmetries to charge-density waves in the region with markedly different hopping coefficients. In the repulsive regime we exploit two analytical treatments in the strong- and weak-coupling regimes in order to locate the onset of phase separation at small and large asymmetries respectively.Comment: 13 pages, RevTeX 4, 12 eps figures, some additional refs. with respect to v1 and citation errors fixe

Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress

A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to constant-pressure MD) the curvature of the slab enters as an additional dynamical degree of freedom. The equations of motion of the atoms have been modified according to a variable metric, and an additional equation of motion for the curvature is introduced. We demonstrate the method to Au surfaces, both clean and covered with Pb adsorbates, using many-body glue potentials. Applications to stepped surfaces, deconstruction and other surface phenomena are under study.Comment: 16 pages, 8 figures, REVTeX, submitted to Physical Review