J. P. Hague

The thermoelectric properties of Ge/SiGe modulation doped superlattices

The thermoelectric and physical properties of superlattices consisting of modulation doped Ge quantum wells inside Si1− y Ge y barriers are presented, which demonstrate enhancements in the thermoelectric figure of merit, ZT, and power factor at room temperature over bulk Ge, Si1− y Ge y , and Si/Ge superlattice materials. Mobility spectrum analysis along with low temperature measurements indicate that the high power factors are dominated by the high electrical conductivity from the modulation doping. Comparison of the results with modelling using the Boltzmann transport equation with scattering parameters obtained from Monte Carlo techniques indicates that a high threading dislocation density is also limiting the performance. The analysis suggests routes to higher thermoelectric performance at room temperature from Si-based materials that can be fabricated using micro- and nano-fabrication techniques.

Superlight Small Bipolarons in the Presence of a Strong Coulomb Repulsion

We study a lattice bipolaron on a staggered triangular ladder and triangular and hexagonal lattices with both long-range electron-phonon interaction and strong Coulomb repulsion using a novel continuous-time quantum Monte-Carlo (CTQMC) algorithm extended to the Coulomb-Frohlich model with two particles. The algorithm is preceded by an exact integration over phonon degrees of freedom, and as such is extremely efficient. The bipolaron effective mass and bipolaron radius are computed. Lattice bipolarons on such lattices have a novel crablike motion, and are small but very light in a wide range of parameters, which leads to a high Bose-Einstein condensation temperature. We discuss the relevance of our results with current experiments on cuprate high-temperature superconductors and propose a route to room temperature superconductivity.

Embolus Trajectory Through a Physical Replica of the Major Cerebral Arteries

Background and Purpose— The observed distribution of cerebral infarcts varies markedly from expectations based on blood-flow volume or Doppler embolus detection. In this study, we used an in vitro model of the cerebral arteries to test whether embolus microspheres encountering the circle of Willis are carried proportionally to volume flow or express a preferred trajectory related to arterial morphology or embolus size. Methods— Our model consisted of a patient-specific silicone replica of the cerebral macrocirculation featuring physiologically realistic pulsatile flow of a blood-mimicking fluid at approximately 1000 mL/min and an input pressure of approximately 150/70 mm Hg. Particles of 200, 500, and 1000 &mgr;m diameter with equivalent density to thrombus were introduced to the carotid arteries and counted on exiting the model outlets. Results— The middle cerebral arteries (MCAs) of the replica attracted a disproportionate number of emboli compared with the anterior cerebral arteries; 98%±3% of 1000 &mgr;m and 93%±2% of 500 &mgr;m emboli entered the MCA compared with 82%±5% of the flow. The observed distribution of large emboli was consistent with the ratio of MCA:anterior cerebral artery infarcts, approximately 95% of which occur in territories supplied by the MCA. With decreasing embolus size, the distribution of emboli approaches that of the flow (approximately 89% of 200 &mgr;m emboli took the MCA). Conclusions— Embolus trajectory through the cerebral arteries is dependent on embolus size and strongly favors the MCA for large emboli. The 70:30 ratio of MCA:anterior cerebral artery emboli observed by Doppler ultrasound is consistent with the trajectories of small emboli that tend to be asymptomatic.

Application of Bryan's algorithm to the mobility spectrum analysis of semiconductor devices

A powerful method for mobility spectrum analysis is presented, based on Bryan’s maximum entropy algorithm. The Bayesian analysis central to Bryan’s algorithm ensures that we avoid overfitting of data, resulting in a physically reasonable solution. The algorithm is fast, and allows the analysis of large quantities of data, removing the bias of data selection inherent in all previous techniques. Existing mobility spectrum analysis systems are reviewed, and the performance of the Bryan’s algorithm mobility spectrum (BAMS) approach is demonstrated using synthetic data sets. Analysis of experimental data is briefly discussed. We find that BAMS performs well compared to existing mobility spectrum methods.

Superconductivity in a Hubbard-Frohlich model and in cuprates

Using the variational Monte Carlo method, we find that a relatively weak long-range electron-phonon interaction induces a d-wave superconducting state in doped Mott-Hubbard insulators and/or strongly correlated metals with a condensation energy significantly larger than can be obtained with Coulomb repulsion only. Moreover, the superconductivity is shown to exist for infinite on-site Coulomb repulsion without the need for additional mechanisms such as spin fluctuations to mediate d-wave superconductivity. We argue that our superconducting state is robust with respect to a more intricate choice of the trial-wave function and that a possible origin of high-temperature superconductivity lies in a proper combination of strong electron-electron correlations with poorly screened Frohlich electron-phonon interaction.

Revealing the mechanisms underlying embolic stroke using computational modelling

Computational forecasting of arterial blockages in a virtual patient has the potential to provide the next generation of advanced clinical monitoring aids for stroke prevention. As a first step towards a physiologically realistic virtual patient, we have created a computer model investigating the effects of emboli (particles or gas bubbles) as they become lodged in the brain. Our model provides a framework for predicting the severity of microvascular obstruction by simulating fundamental interactions between emboli and the fractal geometry of the arterial tree through which they travel. The model vasculature consisted of a bifurcating fractal tree comprising over a million branches ranging between 1 mm and 12 microm in diameter. Motion of emboli through the tree was investigated using a Monte Carlo simulation to evaluate the effects of the embolus size, clearance time and embolization rate on the number and persistence of blocked arterioles. Our simulations reveal with striking clarity that the relationship between embolus properties and vascular obstruction is nonlinear. We observe a rapid change between free-flowing and severely blocked arteries at specific combinations of the embolus size and embolization rate. The model predicts distinct patterns of cerebral injury for solid and gaseous emboli which are consistent with clinical observations. Solid emboli are predicted to be responsible for focal persistent injuries, while fast-clearing gas emboli produce diffuse transient blockages similar to global hypoperfusion. The impact of solid emboli was found to be dramatically reduced by embolus fragmentation. Computer simulations of embolization provide a novel means of investigating the role of emboli in producing neurological injury and assessing effective strategies for stroke prevention.

Effects of lattice geometry and interaction range on polaron dynamics

We study the effects of lattice type on polaron dynamics using a continuous-time quantum Monte Carlo approach. Holstein and screened Frohlich polarons are simulated on a number of different Bravais lattices. The effective mass, isotope coefficients, ground-state energy and energy spectra, phonon numbers, and density of states are calculated. In addition, the results are compared with weak- and strong-coupling perturbation theory. For the Holstein polaron, it is found that the crossover between weak- and strong-coupling results becomes sharper as the coordination number is increased. In higher dimensions, polarons are much less mobile at strong coupling, with more phonons contributing to the polaron. The total energy decreases monotonically with coupling. Spectral properties of the polaron depend on the lattice type considered, with the dimensionality contributing to the shape and the coordination number to the bandwidth. As the range of the electron-phonon interaction is increased, the coordination number becomes less important, with the dimensionality taking the leading role.

Magnetic properties of tapiolite (FeTa2O6); a quasi two-dimensional (2D) antiferromagnet

The possibilities of two-dimensional (2D) short-range magnetic correlations and frustration effects in the mineral tapiolite are investigated using bulk-property measurements and neutron Laue diffraction. In this study of the magnetic properties of synthetic single-crystals of tapiolite, we find that single crystals of FeTa2O6 order antiferromagnetically at TN = 7.95 ± 0.05 K, with extensive two-dimensional correlations existing up to at least 40 K. Although we find no evidence that FeTa2O6 is magnetically frustrated, hallmarks of two-dimensional magnetism observed in our single-crystal data include: (i) broadening of the susceptibility maximum due to short-range correlations, (ii) a spin-flop transition and (iii) lambda anomalies in the heat capacity and d(χT)/dT. Complementary neutron Laue diffraction measurements reveal 1D magnetic diffuse scattering extending along the c* direction perpendicular to the magnetic planes. This magnetic diffuse scattering, observed for the first time using the neutron Laue technique by VIVALDI, arises directly as a result of 2D short-range spin correlations.

Superlight small bipolarons

Recent angle-resolved photoemission spectroscopy (ARPES) has identified that a finite-range Frohlich electron-phonon interaction (EPI) with c-axis polarized optical phonons is important in cuprate superconductors, in agreement with an earlier proposal by Alexandrov and Kornilovitch. The estimated unscreened EPI is so strong that it could easily transform doped holes into mobile lattice bipolarons in narrow-band Mott insulators such as cuprates. Applying a continuous-time quantum Monte-Carlo algorithm (CTQMC) we compute the total energy, effective mass, pair radius, number of phonons and isotope exponent of lattice bipolarons in the region of parameters where any approximation might fail taking into account the Coulomb repulsion and the finite-range EPI. The effects of modifying the interaction range and different lattice geometries are discussed with regards to analytical strong-coupling/non-adiabatic results. We demonstrate that bipolarons can be simultaneously small and light, provided suitable conditions on the electron-phonon and electron-electron interaction are satisfied. Such light small bipolarons are a necessary precursor to high-temperature Bose-Einstein condensation in solids. The light bipolaron mass is shown to be universal in systems made of triangular plaquettes, due to a novel crab-like motion. Another surprising result is that the triplet-singlet exchange energy is of the first order in the hopping integral and triplet bipolarons are heavier than singlets in certain lattice structures at variance with intuitive expectations. Finally, we identify a range of lattices where superlight small bipolarons may be formed, and give estimates for their masses in the anti-adiabatic approximation.

Quantum simulation of electron–phonon interactions in strongly deformable materials

We propose an approach for quantum simulation of electron–phonon interactions using Rydberg states of cold atoms and ions. We show how systems of cold atoms and ions can be mapped onto electron–phonon systems of the Su–Schrieffer–Heeger type. We discuss how properties of the simulated Hamiltonian can be tuned and how to read physically relevant properties from the simulator. In particular, use of painted spot potentials offers a high level of tunability, enabling all physically relevant regimes of the electron–phonon Hamiltonian to be accessed.