Electronic correlations and crystal structure distortions in BaBiO3

BaBiO3 is a material where formally Bi4+ ions with the half-filled 6s-states form the alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by the breathing distortion of the BiO6 octahedra (extension and contraction of the Bi-O bond lengths). Standard Density Functional Theory (DFT) calculations fail to obtain the crystal structure instability caused by the pure breathing distortions. Combining effects of the breathing distortions and tilting of the BiO6 octahedra allows DFT to reproduce qualitatively experimentally observed insulator with monoclinic crystal structure but gives strongly underestimate breathing distortion parameter and energy gap values. In the present work we reexamine the BaBiO3 problem within the GGA+U method using a Wannier functions basis set for the Bi 6s-band. Due to high oxidation state of bismuth in this material the Bi 6s-symmetry Wannier function is predominantly extended spatially on surrounding oxygen ions and hence differs strongly from a pure atomic 6s-orbital. That is in sharp contrast to transition metal oxides (with exclusion of high oxidation state compounds) where the major part a of d-band Wannier function is concentrated on metal ion and a pure atomic d-orbital can serve as a good approximation. The GGA+U calculation results agree well with experimental data, in particular with experimental crystal structure parameters and energy gap values. Moreover, the GGA+U method allows one to reproduce the crystal structure instability due to the pure breathing distortions without octahedra tilting

Numerical interpretation of the coupled hydromechanical behaviour of expansive clays in constant volume column tests

© The authors and ICE Publishing: All rights reserved, 2015.Experimental and numerical studies of the behaviour of expansive clays have been attracting increasing interest, due to their good sealing properties, which render them ideal to be used as engineered barriers (buffers) in both active (e.g. nuclear) and non-active waste disposal facilities. Both large scale and laboratory scaled experiments indicate that the sealing capabilities of the buffer are fundamentally governed by its volumetric behaviour when wetted. In this paper, a constant volume column infiltration test, performed under isothermal conditions on compacted MX80 bentonite, is modelled numerically using the Imperial College Finite Element Program (ICFEP). A modified version of the Barcelona Basic Model is used to simulate the behaviour of the buffer, which is inherently partly saturated. The numerical results agree well with the observed experimental data, especially with regard to the advancement of the wetting front. A detailed interpretation of the computed evolutions with time of stress state, suction and void ratio at different elevations along the samples axis is carried out, providing insight into the complex hydro-mechanical response of the buffer during the experiment. Indeed, even though the overall volume of the sample was kept constant, a region of localised dilation, which induced the contraction of other zones of the material, was observed to advance simultaneously with the wetting front along the height of the soil column

Numerical Modelling of Multi-directional Earthquake Loading and Its Effect on Sand Liquefaction

Earthquakes generate multi-directional ground motions, two components in the horizontal direction and one in the vertical. Nevertheless, the effect of vertical motion on site response analysis has not been the object of extensive research. The 2010/2011 Canterbury sequence of seismic events in New Zealand is a prime example among other earlier field observations strongly corroborating that the vertical acceleration may have a detrimental effect on soil liquefaction. Consequently, this study aims to provide insight into the influence of the input vertical motion on sand liquefaction. For this reason, two ground motions, with very different frequency contents, are used as the input excitations. Non-linear elasto-plastic plane strain fully coupled effective stress-based finite element analyses are conducted to investigate the occurrence of liquefaction in a hypothetical fully saturated Fraser River Sand deposit. The results indicate that the frequency content of the input motion is of utmost importance for the response of sands to liquefaction when the vertical loading is considered

Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory

The Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT method) is applied to the study of the paramagnetic and magnetically ordered phases of hematite Fe$_2$O$_3$ as a function of volume. As the volume is decreased, a simultaneous 1st order insulator-metal and high-spin to low-spin transition occurs close to the experimental value of the critical volume. The high-spin insulating phase is destroyed by a progressive reduction of the charge gap with increasing pressure, upon closing of which the high spin phase becomes unstable. We conclude that the transition in Fe$_2$O$_3$ at $\approx$50 GPa can be described as an electronically driven volume collapse.Comment: 5 pages, 4 figure

Treatment of Young Children with HIV Infection: Using Evidence to Inform Policymakers

PMCID: PMC3404108This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited

Cardiovascular, respiratory, gastrointestinal and behavioral effects of intravenous lidocaine in healthy, conscious horses and evaluation of the relationship with lidocaine and monoethylglycinexylidide serum concentrations

This study aimed to evaluate the relationship between the serum concentrations of lidocaine/ monoethylglycinexylidide (MEGX) and their effects on several systems in horses. Five healthy, conscious horses received a two-hour placebo intravenous infusion followed by a two-hour lidocaine infusion (bolus of 1.3 mg/kg over ten minutes followed by a continuous rate infusion of 0.05 mg/kg/min). Lidocaine and MEGX serum concentrations were sampled every ten to fifteen minutes during the experiment, and the presence of muscle fasciculations and loss of balance as well as the respiratory, digestive and cardiovascular systems of the five horses were evaluated by means of different non-invasive methods. During the lidocaine infusion, the mean (f SD) lidocaine and MEGX concentrations were respectively 768.88 +/- 93.32ng/ml and 163.08 +/- 108.98 ng/ml. The infusion of lidocaine significantly influenced the presence of fasciculations, caused a statistically but non-clinically significant decrease of systolic and diastolic blood pressures, which were both correlated with lidocaine and MEGX serum concentrations, and it increased the duodenal contractions frequency, which was correlated with the serum lidocaine concentration. In this study, mild hypotensive and prokinetic effects of short-term lidocaine infusion were observed

The use of kinematic hardening models for predicting tunnelling-induced ground movements in London Clay

The use of a kinematic hardening soil model for predicting short- and long-term ground movements due to tunnelling in London Clay is investigated. The model is calibrated against oedometer and triaxial tests on intact samples from different units of the London Clay. The calibrated model is then used in finite-element analysis to simulate the field response at St James's Park during excavation of the Jubilee Line Extension tunnels. The finite-element predictions compare well with the available field monitoring data. The importance of using consistent initial conditions for this complex boundary value problem in conjunction with the model parameters selected is highlighted. The stiffness response of different regions of the finite-element mesh indicates that the rate at which the stiffness degrades and the stiffness response further away from the tunnel boundary affect the short-term predictions significantly. The long-term predictions confirm that the compression characteristics of the soil control the magnitude of the consolidation settlements and its permeability the shape of the long-term settlement profiles