Inelastic quantum transport in nanostructures: The self-consistent Born approximation and correlated electron-ion dynamics

A dynamical method for inelastic transport simulations in nanostructures is compared to a steady-state method based on nonequilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the weak-coupling limit, effective self-energies analogous to those in the Born approximation due to electron-phonon coupling. The two methods are then compared numerically on a resonant system consisting of a linear trimer weakly embedded between metal electrodes. This system exhibits an enhanced heating at high biases and long phonon equilibration times. Despite the differences in their formulation, the static and dynamical methods capture local current-induced heating and inelastic corrections to the current with good agreement over a wide range of conditions, except in the limit of very high vibrational excitations where differences begin to emerge.

Domain Bundle Boundaries in Single Crystal BaTiO3 Lamellae: Searching for Naturally Forming Dipole Flux-Closure / Quadrupole Chains

Naturally occurring boundaries between bundles of 90o stripe domains, which form in BaTiO3 lamellae on cooling through the Curie Temperature, have been characterised using both piezoresponse force microscopy (PFM) and scanning transmission electron microscopy (STEM). Detailed interpretation of the dipole configurations present at these boundaries (using data taken from PFM) shows that, in the vast majority of cases, they are composed of simple zigzag 180° domain walls. Topological information from STEM shows that, occasionally, domain bundle boundaries can support chains of dipole flux closure and quadrupole nanostructures, but these kinds of boundaries are comparatively rare; when such chains do exist, it is notable that singularities at the cores of the dipole structures are avoided. The symmetry of the boundary shows that diads and centres of inversion exist at positions where core singularities should have been expected.

Modelling the mechanical response of the reed-mouthpiece-lip system of a clarinet. Part II: A lumped model approximation

A non-linear lumped model of the reed-mouthpiece-lip system of a clarinet is formulated, in which the lumped parameters are derived from numerical experiments with a finite-difference simulation based on a distributed reed model. The effective stiffness per unit area is formulated as a function of the pressure signal driving the reed, in order to simulate the effects of the reed bending against the lay, and mass and damping terms are added as a first approximation to the dynamic behaviour of the reed. A discrete-time formulation is presented, and its response is compared to that of the distributed model. In addition, the lumped model is applied in the simulation of clarinet tones, enabling the analysis of the effects of using a pressure-dependent stiffness per unit area on sustained oscillations. The analysed effects and features are in qualitative agreement with players' experiences and experimental results obtained in prior studies.

Strong-field approximation for Coulomb explosion of H-2(+) and D-2(+) by short intense laser pulses

We present a simple quantum mechanical model to describe Coulomb explosion of H-2(+) and D-2(+) by short, intense infrared laser pulses. The model is based on the length gauge version of the molecular strong-field approximation and is valid when the process of dissociation prior to ionization is negligible. The results are compared with recent experimental data for the proton kinetic energy spectrum [Th. Ergler , Phys. Rev. Lett. 95, 093001 (2005); D. S. Murphy , J. Phys. B 40, S359 (2007)]. Using a Franck-Condon distribution over initial vibrational states, the theory reproduces the overall shape of the spectrum with only a small overestimation of slow protons. The agreement between theory and experiment can be made perfect by using a non-Frank-Condon initial distribution characteristic for H-2(+) (D-2(+)) targets produced by strong-field ionization of H-2 (D-2). For comparison, we also present results obtained by two different tunneling models for this process.

The distorted-wave impulse approximation for electron capture into excited states

Total cross sections for electron capture are calculated for collisions of fast protons and a-particles with atomic hydrogen. The distorted-wave impulse approximation is applied over the energy range 10-1500 keV/u. State-selective results are given for the 1s, 2s and 2p levels. Both the post and prior forms of the model are calculated and compared with results from other theories and experimental measurements. In general the model performs very well in comparison with experiment over this energy range though discrepancies arise at lower energies.

Mesoscale flux-closure domain formation in single-crystal BaTiO3

Over 60 years ago, Charles Kittel predicted that quadrant domains should spontaneously form in small ferromagnetic platelets. He expected that the direction of magnetization within each quadrant should lie parallel to the platelet surface, minimizing demagnetizing fields, and that magnetic moments should be configured into an overall closed loop, or flux-closure arrangement. Although now a ubiquitous observation in ferromagnets, obvious flux-closure patterns have been somewhat elusive in ferroelectric materials. This is despite the analogous behaviour between these two ferroic subgroups and the recent prediction of dipole closure states by atomistic simulations research. Here we show Piezoresponse Force Microscopy images of mesoscopic dipole closure patterns in free-standing, single-crystal lamellae of BaTiO3. Formation of these patterns is a dynamical process resulting from system relaxation after the BaTiO3 has been poled with a uniform electric field. The flux-closure states are composed of shape conserving 90° stripe domains which minimize disclination stresses.

Polarization Closure in PbZr(0.42)Ti(0.58)O3 Nanodots

Domain states in PbZr(0.42)Ti(0.58)O3 single-crystal ferroelectric nanodots, formed on cooling through the Curie temperature, were imaged by transmission electron microscopy. In the majority of cases, 90o stripe domains were found to form into four distinct “bundles” or quadrants. Detailed analysis of the dipole orientations in the system was undertaken, using both dark-field imaging and an assumption that charged domain walls were energetically unfavorable in comparison to uncharged walls. On this basis, we conclude that the dipoles in these nanodots are arranged such that the resultant polarizations, associated with the four quadrant domain bundles, form into a closed loop. This “polarization closure” pattern is reminiscent of the flux-closure already commonly observed in soft ferromagnetic microdots but to date unseen in analogous ferroelectric dots.