Atomic motion in Se nanoparticles embedded into a porous glass matrix

By neutron diffraction it was shown that nanostructured Se confined within a porous glass matrix exists in a crystalline as well as in an amorphous state. The spontaneous crystallization of crystalline Se from confined amorphous phase was observed. The root-mean-square amplitudes of the atomic motions in the bulk as well as in confinement are found to be essentially different in a basal plane and in the perpendicular direction along the hexagonal axis. The atomic motions in the confined Se differ from the atomic motions in the bulk at low temperatures. The results shows an unusual “freezing" of the atomic motion along the chains, while the atomic motions in the perpendicular plane still keep. This “freezing" is accompanied by the deformation of nanoparticles and the appearance of inner stresses. This effect is attributed to the interaction of confined nanoparticle with the cavity walls.     

Polaron effects and boundary conditions in cylindrical wires

In this work we show that the polaron effects in cylindrical quantum wires are function of the cylinder radius R₀ through the boundary conditions for both the ionic and the electronic motion and through the size dependence of the static and high frequency dielectric constants. We find that the dielectric constants are increasing functions of R₀. This fact and the different boundary conditions for the ions and the electrons have the final consequence that polaron self-energy can either be an increasing or a decreasing function of R₀.     

Acoustic phonon dynamics in strained cubic and hexagonal GaN/Al2O3 superlattices

We study the acoustic-phonon spectra in periodic and quasiperiodic (Fibonacci type) superlattices made up from III–V nitride materials (GaN) intercalated by sapphire (Al₂O₃). Due to the misalignments between the sapphire and the GaN layers that can lead to threading dislocation densities as high as 10⁸-10¹⁰ cm^-1, and a significant lattice mismatch (~14%), the phonon dynamics is described beyond the continuum elastic model using coupled elastic and electromagnetic equations, stressing the importance of the piezoelectric polarization field in a strained condition. We use a transfer-matrix treatment to simplify the algebra, which would be otherwise quite complicated, allowing a neat analytical expressions for the phonon dispersion relation. Furthermore, a quantitative analysis of the localization and magnitude of the allowed band widths in the phonon's spectra, as well as their scale law and the parametric spectrum of singularities f(α), are presented and discussed.     

Ab initio calculations of magnetic structure and lattice dynamics of Fe/Pt multilayers

The magnetization distribution, its energetic characterization by the interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt multilayers are investigated using density functional theory combined with the direct method to determine phonon frequencies. It is found that ferromagnetic order between consecutive Fe layers is favoured, with the enhanced magnetic moments at the interface. The bilinear and biquadratic coupling coefficients between Fe layers are shown to saturate fast with increasing thickness of nonmagnetic Pt layers which separate them. The phonon calculations demonstrate a rather strong dependence of partial iron phonon densities of states on the actual position of Fe monolayer in the multilayer structure.     

Thermal conductance for single wall carbon nanotubes

We report a theoretical analysis of the phonon thermal conductance, κ(T), for single wall carbon nanotubes (SWCN). In a range of low temperatues up to 100 K, κ(T) of perfect SWCN is found to increase with temperature, approximately, in a parabolic fashion. This is qualitatively consistent with recent experimental measurements where the tube-tube interactions are negligibly weak. When the carbon-carbon bond length is slightly varied, κ(T) is found to be qualitatively unaltered which implies that the anharmonic effect does not change the qualitative behavior of κ(T). Received 12 June 2001     

Fluid and plastic flow dynamics of the critical state for a strongly pinned 2D superconductor

The frequency of the Raman active A_1g radial breathing mode has been widely used as a tool to estimate the distribution of diameters of single wall carbon nanotubes (SWNT). However, the relation between frequency and diameter is not straightforward and results are model-dependent. Because most of the experiments are performed on bundles and not on isolated tubes, the model should especially take into account the van der Waals intertube interactions. Here, we use a pair-potential approach to account for such interactions and we derive a nonlinear relation between the SWNT diameter and the frequency of the A_1g radial breathing modes. We demonstrate a good agreement between calculations and the diameters derived from diffraction experiments on the same samples. Received 22 December 1999 and Received in final form 17 July 2000     

Phonon heat transport in silicon nanowires

Thermal conductivity of silicon and porous silicon nanowires based on the equation of phonon radiative transport is theoretically evaluated. The thermal conductivities of silicon nanowires with square cross-sections are found to match molecular dynamics simulation results reasonably well. It is shown that the results of meso-porous silicon nanowires are about two orders of magnitude lower than that of silicon nanowires in a wide range of temperature (50 K-300 K). Received 24 April 2001 and Received in final form 23 December 2001     

Insulator-metal transition in biased finite polyyne systems

A method for the study of the electronic transport in strongly coupled electron-phonon systems is formalized and applied to a model of polyyne chains biased through metallic Au leads. We derive a stationary non equilibrium polaronic theory in the general framework of a variational formulation. The numerical procedure we propose can be readily applied if the electron-phonon interaction in the device hamiltonian can be approximated as an effective single particle electron hamiltonian. Using this approach, we predict that finite polyyne chains should manifest an insulator-metal transition driven by the non-equilibrium charging which inhibits the Peierls instability characterizing the equilibrium state.     

Forward Raman scattering in GaAs/AlAs superlattices: Study of optical phonon anisotropy

We present the forward Raman scattering study of zone-centre optical phonon anisotropy in short-period GaAs/AlAs superlattices. Experiments were performed on specially prepared superlattice structures having anti-reflection dielectric coatings and removed substrates. The experimental data are compared with the angular dispersion of superlattice optical phonons calculated within the dielectric susceptibility model. We have found a good agreement between the experimental data and the calculations taking into account interface disorder. Received 9 September 1998 and Received in final form 22 October 1998     

Acoustic phonon transmission spectra in piezoelectric AlN/GaN Fibonacci phononic crystals

We study the acoustic-phonon transmission spectra in periodic and quasiperiodic (Fibonacci type) superlattices made up from the III-V nitride materials AlN and GaN. The phonon dynamics is described by a coupled elastic and electromagnetic equations within the static field approximation model, stressing the importance of the piezoelectric polarization field in a strained condition. We use a transfer-matrix treatment to simplify the algebra, which would be otherwise quite complicated, allowing a neat analytical expressions for the phonon transmission coefficients. Numerical results, for the normal incidence case, show a strike self-similar pattern for both hexagonal (class 6 mm) and cubic symmetries crystalizations of the nitrides.     

The smooth structural change in mesoscopic Peierls chains

We investigate the Peierls transition in finite chains by exact (Lanczos) diagonalization and within a seminumerical method based on the factorization of the electron-phonon wave function (Adiabatic Ansatz, AA). AA can be applied for mesoscopic chains up to micrometer sizes and its reliability can be checked self-consistently. Our study demonstrates the important role played for finite systems by the tunneling in the double well potential. The chains are dimerized only if their size N exceeds a critical value N_c which increases with increasing phonon frequency. Quantum phonon fluctuations yield a broad transition region. This smooth Peierls transition contrasts not only to the sharp mean field transition, but also with the sharp RPA soft mode instability, although RPA partially accounts for quantum phonon fluctuations. For weak coupling the dimerization disappears below micrometer sizes; therefore, this effect could be detected experimentally in mesoscopic systems. Received: 3 January 1998 / Revised: 13 March 1998 / Accepted: 3 April 1998     

Number of longitudinal normals and degenerate directions for triclinic and monoclinic media

We solved the problem of finding longitudinal acoustic directions of monoclinic media using the eliminant method. By extending Khatkevich's approach and using the Bezout theorem, we proved that the number of longitudinal normals for mechanically stable monoclinic media can not be larger than 13. Both longitudinal normals (n ₁, n ₂, n ₃) lying in and out of plane perpendicular to the two-fold axis (n ₃ ≠ 0) of monoclinic media are considered. Closed-form equations for ratios x = n ₁/n ₃ y = n ₂/n ₃ are derived and exactly solved by the eliminant method. With the help of this method, we show that in the case of the CDP (CsH₂PO₄) crystal, the number of longitudinal normals equals three. Their components are given. For media of higher symmetries (rhombic, trigonal, tetragonal, hexagonal and cubic), our approach yields well-known results obtained mainly by Borgnis and Khatkevich. For triclinic elastic media, we proved that the number of degenerate directions can not be greater than 132. Received 24 August 2002 Published online 14 February 2003 RID="a" ID="a"e-mail: ardud@ift.uni.wroc.pl     

Supersonic cluster beam deposition of nanostructured titania

Nanostructured titanium dioxide films have been deposited by supersonic cluster beam deposition (CBD). Nanoparticles are produced by a pulsed microplasma cluster source (PMCS) and selected by aerodynamic separation effects. The as-deposited film is a complex mixture where amorphous material coexists, at the nanoscale, with anatase and rutile crystal phases. The nanocrystalline fraction of the film is characterized by crystal size ranging from 100 nm to less than 5 nm. We have characterized the film structure by transmission electron microscopy, Raman spectromicroscopy, X-ray diffraction, and UV-visible spectroscopy showing that correlations exist between cluster size and film properties. In particular if very small clusters are deposited, the film shows a predominant rutile phase whereas larger clusters form films with mainly anatase structure. Our observations suggest that phonon confinement effects are responsible for a significant shift and broadening observed for the Raman peaks. In addition, optical gap tuning is provided by mass selection: large clusters assembling generates a film with 3.22 eV optical gap, while smallest clusters 3.52 eV.     

Symmetry based properties of the transition metal dichalcogenide nanotubes

The full geometrical symmetry groups (the line groups) of the monolayered, 2Hb and 3R polytypes of the inorganic MoS₂ and WS₂ micro- and nanotubes of arbitrary chirality are found. This is used to find the coordinates of the representative atoms sufficient to determine completely the geometrical structure of the tubes. Then some physical properties which can be deduced from the symmetry are discussed: electron band degeneracies, selection rules, general forms of the second rank tensors and potentials, phonon spectra. Received 13 April 2000     

The partition function and state equation of the point group 12mm two-dimensional dodecagonal quasicrystal

This study extends the analysis of the vibrational spectrum of the one-dimensional hexagonal quasicrystal to the two-dimensional quasicrystal with the 12mm point group. Several thermodynamic functions and the state equation of the material are shown. Received 18 July 2002 Published online 27 January 2003 RID="a" ID="a"e-mail: litongtzb@263.net     

Raman scattering of Ge dot superlattices

Self-organised Ge dot superlattices grown by molecular beam epitaxy of Ge and Si layers utilizing Stranski-Krastanov growth mode were investigated by Raman spectroscopy. An average size of Ge quantum dots was obtained from transmission electron microscopy measurements. The strain and interdiffusion of Ge and Si atoms in Ge quantum dots were estimated from the analysis of frequency positions of optical phonons observed in the Raman spectra. Raman scattering by folded longitudinal acoustic phonons in the Ge dot superlattices was observed and explained using of elastic continuum theory. Received 25 January 2000     

Mobility and conductivity of ionic and bonded defects in hydrogen-bonded chains with nonlinear interactions

The proton conductivity and the mobility arising from motions of the ionic and bonded defects, in hydrogen-bonded molecular systems are investigated by means of the quantum mechanical method. Our two component model goes beyond the usual classical harmonic interaction by inclusion of a quartic interaction potential between the nearest-neighbor protons. Among the rich variety of soliton patterns obtained in this model, we focus our attention to compact kink (kinkon) solutions to calculate analytically, the mobility of the kinkon-antikinkon pair and the specific electrical-conductivity of the protons transfer in the hydrogen-bonded systems under an externally applied electrical-field through the dynamic equation of the kinkon-antikinkon pair. For ice, the mobility and the electrical conductivity of the proton transfer obtained are about 5.307×10^-7 m²  V^-1  s^-1 and 6.11×10^-4 Ω^-1 m^-1, respectively. The results obtained are in qualitative agreement with experimental data.     

Soliton patterns and breakup thresholds in hydrogen-bonded chains

The dynamics of protons in hydrogen-bonded quasi one-dimensional networks are studied using a diatomic lattice model of protons and heavy ions including a φ⁴ on-site substrate potential. It is shows that the model with linear and nonlinear coupling of the quartic type between lattice sites for the protons admits a richer dynamics that cannot be produced with linear couplings alone. Depending on two types of physical boundary conditions, namely of the drop or condensate type, and on conditions requiring the presence of linear and nonlinear dispersion terms, soliton patterns of compact support, whether with a peak, drop, bell, cusp, shock, kink, bubble or loop structure, are obtained within a continuum approximation. Phase trajectories as well as analytical studies provide information on the disintegration of soliton patterns upon reaching some critical values of the lattice parameters. The total energies of soliton patterns are computed exactly in the continuum limit. We also show that when anharmonic interactions of the phonon are taken into account, the width and energy of soliton patterns are in qualitative agreement with experimental data.     

Level-dynamic approach to the excited spectra of the Jahn-Teller model – kink-train lattice and ‘glassy’ quantum phase

The dynamics of excited phonon spectra of the E⊗e Jahn-Teller (hereafter, JT) model mapped onto the generalized Calogero-Moser (gCM) gas of pseudoparticles implies a complex interplay between nonlinearity and fluctuations of quasiparticle trajectories. A broad crossover appears in a pseudotime (interaction strength) between the initial oscillator region and the nonlinear region of the kink-train lattice as a superlattice of the kink-antikink gCM trajectories. The local nonlinear fluctuations, nuclei (droplets) of the growing kink phase arise at the crossover, forming a new intermediate droplet “glassy” phase as a precursor of the kink phase. The “glassy” phase is related to a broad maximum in the entropy of the probability distributions of pseudoparticle accelerations, or level curvatures. The kink-train lattice phase with multiple kink-antikink collisions is stabilised by long-range correlations when approaching a semiclassical limit. A series of bifurcations of nearest-level spacings were recognised as signatures of pre-chaotic behaviour at the quantum level in the kink phase. Statistical characteristics can be seen to confirm the coexistence within all of the spectra of both regularity and chaoticity to a varying extent (nonuniversality). Regions are observed within which one of the phases is dominant.     

Surface shear horizontal waves associated with a periodic array of wires deposited on a substrate

The vibrational and electronic spectra of a semi-infinite crystal with a planar surface are modified by the presence of surface inhomogeneities or roughness such as ridges or grooves, quantum wires or tips. We develop a Green's function formalism to investigate the localized and resonant acoustic modes of shear horizontal polarization associated with the surface of a substrate supporting a single and a periodic array of wires. Each material is assumed to be an isotropic elastic medium. The calculation can be applied to an arbitrary choice of the shape and elastic parameters of the wires. The surface modes are obtained as well-defined peaks of the densities of states (DOS). In this paper, we calculate the variation of the density of states associated with the adsorption of a single wire, and the dispersion curves of the surface modes for a periodic array of wires on the flat surface of a substrate. We discuss their behaviors as a function of the elastic parameters and the relationship between resonant modes of the single wire and dispersion curves of the surface modes for a periodic structure. Received 6 December 2000