Correlation functions and the dynamical structure factor of quasicrystals

The icosahedral or decagonal symmetry of quasicrystals is well described by a periodic structure in higher dimensions. One consequence is the existence of dynamic phason modes in addition to the phonon modes. In an atomistic model phasons show up as correlated atomic jumps. We detect the phasons by the calculation of correlation functions and the dynamical structure factor in molecular dynamics simulations similar to the procedure used for phonons. In the simulations it is also possible to observe atomic jump processes directly. The models studied here represent icosahedral AlCuLi and decagonal AlCuCo quasicrystals. Ring processes are observed in the icosahedral case, and flips in the decagonal model. Received 17 March 2000 and Received in final form 8 June 2000     

On the problem of the relation between phason elasticity and phason dynamics in quasicrystals

It has recently been claimed that the dynamics of long-wavelength phason fluctuations has been observed in i-AlPdMn quasicrystals [S. Francoual et al. Phys. Rev. Lett. 91, 225501 (2003); A. Létoublon et al. 54, 753 (2001)]. We will show that the data reported call for a more detailed development of the elasticity theory of Jarić and Nelsson [M.V. Jarić and D.R. Nelsson, Phys. Rev. B 37, 4458 (1988)] in order to determine the nature of small phonon-like atomic displacements with a symmetry that follows the phason elastic constants. We also show that a simple model with a single diffusing tile is sufficient to produce a signal that (1) is situated at a “satellite position” at a distance q from each Bragg peak; that (2) has an intensity that scales with the intensity of the corresponding Bragg peak; (3) falls off as 1/q²; and (4) has a time decay constant that is proportional to 1/Dq². It is thus superfluous to call for a picture of “phason waves” in order to explain such data, especially as such “waves” violate many physical principles.     

Lattice damage and Al-metal precipitation in 2.5 MeV-electron-irradiated AlH3

AlH₃ powder was bombarded with energetic electrons at 20 K and at room temperature and investigated by EPR, NMR, X-ray diffractometry, and microwave dielectric-constant measurements. The EPR spectra of the irradiated powder and of a selected single crystal cuboid of mm edge show a complex asymmetric line centered at g = 2.009, with a Curie-like temperature dependence, attributed to radiation-induced color centers and/or their agglomerates. At the same time, the grains, which have become shiny black after irradiation, exhibit an increase of both the real and the imaginary part of . ²⁷Al-NMR spectra of the irradiated powder present a Knight-shifted line at 1600(50) ppm, close to the position of bulk metallic Al, and corresponding to a concentration of c(Al) . In addition, the main hydride line differs from that before irradiation, demonstrating an alteration of environmental symmetry. The irradiation induces also a change in shape and width of the ¹H-NMR line, another indication of symmetry change in the lattice. Finally, a refined X-ray single-crystal structure analysis of the irradiated cuboid indicates a change of structure from trigonal R -3 c to R -3, with a loss of mirror symmetry for the two Al sites caused by the introduction of Al-defects in the vicinity of one of them. Received: 20 October 1997 / Revised: 24 December 1997 / Accepted: 30 January 1998     

Luminescence property studies of α-Al2O3 by means of nanosecond time-resolved VUV spectroscopy

The luminescence spectra of corundum monocrystals grown by different methods are investigated by means of a time-resolved spectroscopy method at temperatures 90 K and 300 K. The existence of fast and slow emission in the VUV luminescence spectra of irradiated and nonirradiated crystals was observed. We observed luminescence bands with a maximum at 326 nm produced by F ⁺ centers. A new type of fast luminescence at the band of 270 nm was found. This is known as cross-luminescence and is connected with the recombination of valence band electrons with the holes in the low ground band. It was shown that the band of 410 nm isn't due to to anionic centers (F-centers), but is determined by the short lifetime center of emission (F ^- -centers). Received 20 October 1998 and Received in final form 20 January 1999     

On the lattice defects in Nasicon compounds

Summary  Samples of Nasicon compounds (Na super ionic conductor) with different silicon and phosphorus contents were investigated by performing radioluminescence experiments. In all samples examined, the Frenkel pairs, originated by the displacements of sodium ions in lacunar sites, were found to be the dominant defects. Some useful information on sodium ion mobility was obtained from the analysis of radioluminescence spectra.     

Energy transfer among color centers in LiF crystals

In colored LiF crystals there are many absorption and emission bands which cover a wide region of the spectrum from 200 up to 1 300 nm without breaking the continuity. In the frame of these favourable conditions we have performed some experiments of energy transfer among various color centers. The results indicate the existence of efficient exchanges of radiative energy among several bands by using only one exciting wavelength. In particular, the emissions of the F₃ ^- and F₂ ^- color centers centered at 900 and 1 100 nm, respectively, have been observed by pumping at 672 nm completely outside their absorption bands. Received 25 June 2001 and Received in final form 16 July 2001     

Time-domain interferometry using synchrotron radiation applied to diffusion in ordered alloys

Time-domain interferometry of synchrotron radiation (TDI) has recently been used as a tool for investigating diffusion in glasses. This work deals with an extension of this technique to ordered structures. In a TDI experiment performed on the B2 alloy CoGa at the APS the intensity scattered into Bragg directions showed no detectable quasielastic signal. Experimental lower limits of the elastic contribution are given. They are in accordance with the coherent scattering function derived in this paper. This result indicates that TDI can be applied to diffusion in crystalline solids, e.g. intermetallic alloys, by using diffuse scattering. Requirements and limitations of diffuse scattering experiments are discussed. Received 21 September 2000 and Received in final form 13 December 2000     

Static anisotropic and isotropic electric dipole polarizabilities of Na n F n-1 clusters

Recently, electric susceptibilities of Na_nF_n-1 clusters have been measured by deflecting a molecular beam in an inhomogeneous electric field. The analysis of the deflection of a cluster by the electric field needs the calculation of the electric properties. We present the calculation of the static anisotropic and average dipolar polarizabilities within a model in which the Na_nF_n-1 clusters ( 2 n 23) are treated as one electron embedded in the field of n ions Na⁺ and of n - 1 ions F^-. The accuracy of the results is evaluated and discussed on small clusters (n 5) in comparison with ab initio calculations. The relationship between the polarizabilities, the electronic localization and the geometric structure is discussed. Received 10 September 2002 Published online 3 July 2003     

Elastic theory of icosahedral quasicrystals - application to straight dislocations

In quasicrystals, there are not only conventional, but also phason displacement fields and associated Burgers vectors. We have calculated approximate solutions for the elastic fields induced by two-, three- and fivefold straight screw- and edge-dislocations in infinite icosahedral quasicrystals by means of a generalized perturbation method. Starting from the solution for elastic isotropy in phonon and phason spaces, corrections of higher order reflect the two-, three- and fivefold symmetry of the elastic fields surrounding screw dislocations. The fields of special edge dislocations display characteristic symmetries also, which can be seen from the contributions of all orders. Received 21 February 2001 and Received in final form 27 June 2001     

Geometry and electronic properties of single vacancies in achiral carbon nanotubes

An ideal single vacancy can be formed by removing one carbon atom from a hexagonal network. The vacancy is one of the most important defect structures in carbon nanotubes (CNTs). Vacancies can affect the mechanical, chemical, and electronic properties of CNTs. We have systematically investigated single vacancies and their related point defects for achiral, single-walled carbon nanotubes (SWNTs) using first-principles calculations. The structures around single vacancies undergo reconstruction without constraint, forming ground-stateor metastable-state structures. The 5-1DB and 3DB point defects can be formed in armchair CNTS, while the 5-1DB-P and 5-1DB-T point defects can be formed in zigzag CNTs. The related point defects can transform into each other under certain conditions. The formation energies of armchair CNTs change smoothly with the tube radius, while in the case of the 3DB defect, as the radius get larger, the formation energies tend towards a constant value.     

Enhanced reactivity of domain walls in with sodium

A possible new high temperature superconducting phase was recently reported in WO ₃ :Na. We have examined the reaction between sodium vapour and WO ₃ , and compared the phases formed by the reaction to previously known WO ₃ phases. By using light microscopy and electron microprobe analysis, domain walls from the interior of the crystal are shown to have a much higher Na content than bulk material after reaction with Na vapour. This indicates preferential transport along the domain walls. The result is very similar to a reduction reaction of WO ₃ crystals in which twin walls lose oxygen preferentially. Oxygen deficient twin walls are superconducting with . Received 3 September 1999 and Received in final form 15 December 1999     

Influence of hydrogen distribution on magnetic properties of amorphous samples

We have studied the effect of the homogeneity of hydrogen distribution on magnetic properties of hydrogen charged amorphous samples (Metglass 2826MB: Fe₄₀Ni₄₀Mo₄B₁₈). The results suggest that, in high magnetostrictive samples, the induced internal stresses and hence the magnetic anisotropy are related to the hydrogen distribution and not to the total quantity of hydrogen inside the sample. To perform this study, the homogeneity of hydrogen distribution in the sample was improved by using a very low rate of hydrogen charging by means of a pulsed electrolytic current. Furthermore, this pulsed electrolytic current allows us to introduce a high quantity of hydrogen without breaking the sample. Received 7 May 1999 and Received in final form 11 October 1999     

Logarithmic islanding in submonolayer epitaxial growth

We investigate submonolayer epitaxial growth with a fixed monomer flux and irreversible aggregation of adatom islands due to an effective island diffusion, with a diffusivity for an mass k island proportional to . For , there is a steady state, while for , continuously evolving logarithmic islanding occurs in which the island density grows extremely slowly, as . In the latter regime, the island size distribution exhibits complex, but universal, multiple-scale mass dependence which we account for theoretically. Received: 3 June 1998 / Accepted: 13 July 1998     

Impurity scattering in d-wave superconductivity. Unitarity limit versus Born limit

As is well known, Zn-substitution of Cu in the Cu-O₂ plane in the hole-doped high T_c cuprates provides a semi-quantitative test of underlying d-wave superconductivity. Here we complement this with a parallel study of Ni-substitution, which gives rise to weak scattering described with the Born approximation. Received: 7 November 1997 / Revised: 14 November 1997 / Accepted: 24 November 1997     

Dynamical mean-field study of the Mott transition in thin films

The correlation-driven transition from a paramagnetic metal to a paramagnetic Mott-Hubbard insulator is studied within the half-filled Hubbard model for a thin-film geometry. We consider simple-cubic films with different low-index surfaces and film thickness d ranging from d=1 (two-dimensional) up to d=8. Using the dynamical mean-field theory, the lattice (film) problem is self-consistently mapped onto a set of d single-impurity Anderson models which are indirectly coupled via the respective baths of conduction electrons. The impurity models are solved at zero temperature using the exact-diagonalization algorithm. We investigate the layer and thickness dependence of the electronic structure in the low-energy regime. Effects due to the finite film thickness are found to be the more pronounced the lower is the film-surface coordination number. For the comparatively open sc(111) geometry we find a strong layer dependence of the quasi-particle weight while it is much less pronounced for the sc(110) and the sc(100) film geometries. For a given geometry and thickness d there is a unique critical interaction strength U _c2 (d) at which all effective masses diverge and there is a unique strength U _c1 (d) where the insulating solution disappears. U _c2 (d) and U _c1 (d) gradually increase with increasing thickness eventually approaching their bulk values. A simple analytical argument explains the complete geometry and thickness dependence of U_c2. U_c1 is found to scale linearly with U_c2. Received 19 August 1998     

Single hole dynamics in the one-dimensional - model

We present a new finite-temperature quantum Monte Carlo algorithm to compute imaginary-time Green functions for a single hole in the t-J model on non-frustrated lattices. Spectral functions are obtained with the Maximum Entropy method. Simulations of the one-dimensional case show that a simple charge-spin separation Ansatz is able to describe the overall features of the spectral function such as the bandwidth and the compact support of the spectral function, over the whole energy range for values of J / t from 1/3 to 4. This is contrasted with the two-dimensional case. The quasiparticle weight Z_k is computed on lattices up to L =128 sites in one dimension, and scales as . Received 15 February 2000     

Kosterlitz-Thouless vs. Ginzburg-Landau description of 2D superconducting fluctuations

We evaluate the charge and spin susceptibilities of the 2D attractive Hubbard model and we compare our results with Monte Carlo simulations on the same model. We discuss the possibility to include topological Kosterlitz-Thouless superconducting fluctuations in a standard perturbative approach substituting in the fluctuation propagator the Ginzburg-Landau correlation length with the Kosterlitz-Thouless correlation length. Received 30 June 1999