Thermodynamically Stable One-Component Metallic Quasicrystals

Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing the free energies of several periodic crystals and rational approximant models of quasicrystals over a range of pseudopotential parameters, thermodynamically stable quasicrystals are predicted for parameters approaching the limits of mechanical stability of the crystalline structures. The results support and significantly extend conclusions of previous ground-state lattice-sum studies.Comment: REVTeX, 13 pages + 2 figures, to appear, Europhys. Let

Structural Properties and Relative Stability of (Meta)Stable Ordered, Partially-ordered and Disordered Al-Li Alloy Phases

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory (DFT) results show large scatter and limited success in predicting the structural properties and stability of solid-solutions relative to ordered compounds. Using recent advances in an optimal basis-set representation of the topology of electronic charge density (and, hence, atomic size), we present DFT results that agree reasonably well with all known experimental data for the structural properties and formation energies of ordered, off-stoichiometric partially-ordered and disordered alloys, opening the way for reliable study in complex alloys.Comment: 7 pages, 2 figures, 2 Table

The Structure of Barium in the hcp Phase Under High Pressure

Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and generalized pseudopotential theory (GPT) with a NFE-TBB approach. In phase II the dramatic drop in c/a is an instability analogous to that in the group II metals but with the transfer of s to d electrons playing a crucial role in Ba. Meanwhile in phase V, the instability decrease a lot due to the core repulsion at very high pressure. PACS numbers: 62.50+p, 61.66Bi, 71.15.Ap, 71.15Hx, 71.15LaComment: 29 pages, 8 figure

The Highly Oscillatory Behavior of Automorphic Distributions for SL(2)

Automorphic distributions for SL(2) arise as boundary values of modular forms and, in a more subtle manner, from Maass forms. In the case of modular forms of weight one or of Maass forms, the automorphic distributions have continuous first antiderivatives. We recall earlier results of one of us on the Holder continuity of these continuous functions and relate them to results of other authors; this involves a generalization of classical theorems on Fourier series by S. Bernstein and Hardy-Littlewood. We then show that the antiderivatives are non-differentiable at all irrational points, as well as all, or in certain cases, some rational points. We include graphs of several of these functions, which clearly display a high degree of oscillation. Our investigations are motivated in part by properties of "Riemann's nondifferentiable function", also known as "Weierstrass' function".Comment: 27 pages, 6 Figures; version 2 corrects misprints and updates reference

Generalized van der Waals theory of liquid-liquid phase transitions

In the framework of the thermodynamic perturbation theory for fluids we study how the phase diagram of an isotropic repulsive soft-core attractive potential, where a liquid-liquid phase transition exists in addition to the standard gas-liquid phase transition, changes by varying the parameters of the potential. We show that existence of the liquid-liquid transition is determined by the interplay of the parameters of the potential and the structure of a reference liquid.Comment: 5 pages, 6 figure

Energetics of Hydrogen Chemisorbed on Cu(110): A First Principlies Calculations Study

In the current study we present a potential energy surface (PES)for atomic hydrogen chemisorbed on Cu(110)at Θ=1/8 monolayer ~ML! obtained from a plane-wave, gradient-corrected, density functional calculation. This PES is markedly different from and significantly more complex than that predicted by empirical embedded atom method (EAM) calculations. Our results, for example, suggest strongly that the hollow (HL)site is not the preferred binding site for this system. In our calculations, both the short bridge (SB)and pseudo-threefold sites are energetically more favorable than the hollow (HL)site. Energetically, we find the SB site to be slightly lower (30 meV)than the pseudo-threefold site. We also find, however, that the calculated vibrational frequencies for the pseudo-threefold site agree more closely with experimental electron energy loss data than for the SB site. In view of the relatively flat region between adjacent pseudo-threefold sites along the cross-channel [001]direction, we speculate that the hydrogen atom motion at low coverages may be two-dimensional rather than quasi-one-dimensional in character

Spin configuration in a frustrated ferromagnetic/antiferromagnetic thin film system

We have studied the magnetic configuration in ultrathin antiferromagnetic Mn films grown around monoatomic steps on an Fe(001) surface by spin-polarized scanning tunneling microscopy/spectroscopy and ab-initio-parametrized self-consistent real-space tight binding calculations in which the spin quantization axis is independent for each site thus allowing noncollinear magnetism. Mn grown on Fe(001) presents a layered antiferromagnetic structure. In the regions where the Mn films overgrows Fe steps the magnetization of the surface layer is reversed across the steps. Around these defects a frustration of the antiferromagnetic order occurs. Due to the weakened magnetic coupling at the central Mn layers, the amount of frustration is smaller than in Cr and the width of the wall induced by the step does not change with the thickness, at least for coverages up to seven monolayers.Comment: 10 pages, 5 figure

Multipole nonlinearity of metamaterials

We report on the linear and nonlinear optical response of metamaterials evoked by first and second order multipoles. The analytical ground on which our approach bases permits for new insights into the functionality of metamaterials. For the sake of clarity we focus here on a key geometry, namely the split-ring resonator, although the introduced formalism can be applied to arbitrary structures. We derive the equations that describe linear and nonlinear light propagation where special emphasis is put on second harmonic generation. This contribution basically aims at stretching versatile and existing concepts to describe light propagation in nonlinear media towards the realm of metamaterials.Comment: 7 pages, 3 figure

Electronic Energy Spectra of Square and Cubic Fibonacci Quasicrystals

Understanding the electronic properties of quasicrystals, in particular the dependence of these properties on dimension, is among the interesting open problems in the field of quasicrystals. We investigate an off-diagonal tight-binding Hamiltonian on the separable square and cubic Fibonacci quasicrystals. We use the well-studied singular-continuous energy spectrum of the 1-dimensional Fibonacci quasicrystal to obtain exact results regarding the transitions between different spectral behaviors of the square and cubic quasicrystals. We use analytical results for the addition of 1d spectra to obtain bounds on the range in which the higher-dimensional spectra contain an absolutely continuous component. We also perform a direct numerical study of the spectra, obtaining good results for the square Fibonacci quasicrystal, and rough estimates for the cubic Fibonacci quasicrystal