X-ray determination of the mean amplitudes of vibration and debye temperatures of some rare earth monochalcogenides

The x-ray diffraction intensities of Bragg reflections have been measured at room temperature for thulium selenide, samarium sulphide, samarium selenide and samarium telluride. On the basis of a common amplitude approximation, the Debye-Waller factor, the mean amplitude of vibration and the Debye temperature have been evaluated. The values of the Debye temperatures and mean amplitudes of vibration are 176±16°K, 0·185 ± 0·017 Å (TmSe), 155 ± 7°K, 0·244 ± 0·012 Å (SmS), 153 ± 14°K, 0·221 ± 0·020 Å (SmSe) and 151 ± 20°K, 0·204 ± 0·027 Å (SmTe).     

Goldanskii-Karyagin effect versus preferred orientations (texture)

There are two main contributions influencing the relative line intensities in a hyperfine pattern of a polycrystalline material: 1) Lattice vibrational anisotropy-Goldanskii-Karyagin effect (GKE) and 2) preferred orientation of the crystallites (texture). We present the results of experiments and computer calculations of the line-intensity ratios for various orientation distributions. The two competing effects are hard to distinguish from an experimental point of view, and this evaluation should enable one to appreciate the magnitude of their respective contributions. A variety of textures is selected and discussed: For instance, the interesting case where the GKE and the texture produce the same effect on the relative line intensities. Generally speaking, it seems that in many qualitative discussions of quadrupole line asymmetries the influence of texture is underestimated, especially for small deviations from randomness. Conversely, the asymmetry in the spectra is often explained by making the ad hoc assumption of a GKE without realizing that this would require an unrealistic lattice vibration anisotropy. This work was done in partial fulfillment of the requirement for the degree “Dr. rer. nat.”.     

Remarks on Perturbation of Infinite Networks of Identical Resistors

The resistance between arbitrary sites of infinite square network of identical resistors is studied when the network is perturbed by removing two bonds from the perfect lattice. A connection is made between the resistance and the lattice Green’s function of the perturbed network. By solving Dyson’s equation the Green’s function and the resistance of the perturbed lattice are expressed in terms of those of the perfect lattice. Some numerical results are presented for an infinite square lattice.     

Optical phonon modes and structure of ZnGa2Se4 and ZnGa2S4

We present the infrared and Raman study of the optical phonon modes of the defective compounds ZnGa₂Se₄ and ZnGa₂S₄. Most of the compounds have been found to crystallize in the thiogallate structure (defect chalcopyrite) with space group where all cations and vacancies are ordered. For some Zinc compounds a partially disordered cationic sublattice with various degrees of cation and vacancy statistical distribution, which lead to the higher symmetry (defect stannite), has been reported. For ZnGa₂Se₄ we have found three modes of A symmetry, showing Raman activity only. In addition, we have observed each five modes of B and E symmetry, showing infrared as well as Raman activity. The number of modes and their symmetry assignment, based on polarized measurements, clearly indicate space group for the investigated crystals of ZnGa₂Se₄.Regarding ZnGa₂S₄ we have found three modes exclusively showing Raman activity (2A⊕1B₁), and only eight modes showing infrared as well as Raman activity (3B₂⊕5E). The assignment of the modes has been derived by analyzing the spectral positions of the vibrational modes in comparison to a number of compounds. From the number and symmetry assignment of the optical phonon modes we confirm that ZnGa₂S₄ most likely crystallizes in space group .     

Lattice gas simulations of two-dimensional liquid foams

Liquid foam is a dense random packing of gas bubbles in a small amount of immiscible liquid containing surfactants. The liquid within the Plateau borders, although small in volume, causes considerable difficulties to investigations of the physical properties of foams, and the situation becomes even more complicated if the flow of the liquid through the foam is considered too. Here we propose a fresh approach to tackling these issues by introducing a discrete two-dimensional hybrid lattice gas model of liquid foams. While lattice gas models have been used to model two-phase liquids in the past, their application to the study of liquid foams is novel and proves promising. We represent bubble surfaces by a finite number of nodes, and model the surrounding liquid as a lattice gas (with a finite number of liquid particles). The gas in the bubbles is treated as an ideal gas at constant temperature. The model is tested by choosing an arbitrarily shaped bubble that evolves into a circular shape in agreement with Laplaces law. The model is then employed to simulate periodic ordered and disordered dry and wet foams. Since our model is specifically designed to handle wet foams up to a critical liquid fraction of 0.16 (void fraction of random packing of disks), we are able to compute the variation in coordination number (average number of neighbours of a bubble) over the whole range of liquid fractions, and we find it to be a linear function of the shear modulus.This paper was presented at the first Annual European Rheology Conference (AERC) held in Guimarães, Portugal, 11–13 September 2003.     

Development and optimisation of a novel genetic algorithm for studying model protein folding

Determination of the native state of a protein from its amino acid sequence is the goal of protein folding simulations, with potential applications in gene therapy and drug design. Location of the global minimum structure for a given sequence, however, is a difficult optimisation problem. In this paper, we describe the development and application of a genetic algorithm (GA) to find the lowest-energy conformations for the 2D HP lattice bead protein model. Optimisation of the parameters of our standard GA program reveals that the GA is most successful (at finding the lowest-energy conformations) for high rates of mating and mutation and relatively high elitism. We have also introduced a number of new genetic operators: a duplicate predator—which maintains population diversity by eliminating duplicate structures; brood selection—where two parent structures undergo crossover and give rise to a brood of (not just two) offspring; and a Monte Carlo based local search algorithm—to explore the neighbourhood of all members of the population. It is shown that these operators lead to significant improvements in the success and efficiency of the GA, both compared with our standard GA and with previously published GA studies for benchmark HP sequences with up to 50 beads.     

Reduction of spin glasses applied to the Migdal-Kadanoff hierarchical lattice

A reduction procedure to obtain ground states of spin glasses on sparse graphs is developed and tested on the hierarchical lattice associated with the Migdal-Kadanoff approximation for low-dimensional lattices. While more generally applicable, these rules here lead to a complete reduction of the lattice. The stiffness exponent governing the scaling of the defect energy E with system size L, (E) ~L ^y, is obtained as y ₃ = 0.25546(3) by reducing the equivalent of lattices up to L = 2¹⁰⁰ in d = 3, and as y ₄ = 0.76382(4) for up to L = 2³⁵ in d = 4. The reduction rules allow the exact determination of the ground state energy, entropy, and also provide an approximation to the overlap distribution. With these methods, some well-know and some new features of diluted hierarchical lattices are calculated.     

Efficient Hopfield pattern recognition on a scale-free neural network

Neural networks are supposed to recognise blurred images (or patterns) of N pixels (bits) each. Application of the network to an initial blurred version of one of P pre-assigned patterns should converge to the correct pattern. In the “standard" Hopfield model, the N “neurons” are connected to each other via N² bonds which contain the information on the stored patterns. Thus computer time and memory in general grow with N². The Hebb rule assigns synaptic coupling strengths proportional to the overlap of the stored patterns at the two coupled neurons. Here we simulate the Hopfield model on the Barabási-Albert scale-free network, in which each newly added neuron is connected to only m other neurons, and at the end the number of neurons with q neighbours decays as 1/q ³. Although the quality of retrieval decreases for small m, we find good associative memory for 1 ≪ m ≪ N. Hence, these networks gain a factor N/m ≫ 1 in the computer memory and time. Received 12 January 2003 Published online 11 April 2003 RID="a" ID="a"e-mail: stauffer@thp.uni-koeln.de     

Nature of the Peierls- to Mott-insulator transition in 1D

In order to clarify the physics of the crossover from a Peierls band insulator to a correlated Mott-Hubbard insulator, we analyze ground-state and spectral properties of the one-dimensional half-filled Holstein-Hubbard model using quasi-exact numerical techniques. In the adiabatic limit the transition is connected to the band to Mott insulator transition of the ionic Hubbard model. Depending on the strengths of the electron-phonon coupling and the Hubbard interaction the transition is either first order or evolves continuously across a narrow intermediate phase with finite spin, charge, and optical excitation gaps. Received 7 July 2002 / Received in final form 21 October 2002 Published online 27 January 2003 RID="a" ID="a"e-mail: holger.fehske@physik.uni-greifswald.de     

Persistent currents in a lattice correlated electron ring with a magnetic impurity

The behavior of charge and spin persistent currents in an integrable lattice ring of strongly correlated electrons with a magnetic impurity is exactly studied. Our results manifest that the oscillations of charge and spin persistent currents are similar to the ones, earlier obtained for integrable continuum models with a magnetic impurity. The difference is due to two (instead of one) Fermi velocities of low-lying excitations. The form of oscillations in the ground state is “saw-tooth”-like, generic for any multi-particle coherent one-dimensional models. The integrable magnetic impurity introduces net charge and spin chiralities in the generic integrable lattice system, which determine the initial phase shifts of charge and spin persistent currents. We show that the magnitude of the charge persistent current in the generic Kondo situation does not depend on the parameters of the magnetic impurity, unlike the (magneto)resistivity of transport currents. Received 30 January 2003 / Received in final form 12 March 2003 Published online 11 April 2003 RID="a" ID="a"e-mail: zvyagin@fy.chalmers.se