3,790 research outputs found
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
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