Exceptionally large room-temperature ferroelectric polarization in the novel PbNiO3 multiferroic oxide

We present a study based on several advanced First-Principles methods, of the recently synthesized PbNiO3 [J. Am. Chem. Soc 133, 16920 (2011)], a rhombohedral antiferromagnetic insulator which crystallizes in the highly distorted R3c crystal structure. We find this compound electrically polarized, with a very large electric polarization of about 100 (\muC/cm)^2, thus even exceeding the polarization of well-known BiFeO3. PbNiO3 is a proper ferroelectric, with polarization driven by large Pb-O polar displacements along the [111] direction. Contrarily to naive expectations, a definite ionic charge of 4+ for Pb ion can not be assigned, and in fact the large Pb 6s-O 2p hybridization drives the ferroelectric distortion through a lone-pair mechanism similar to that of other Pb- and Bi-based multiferroic

Exceptionally strong magnetism in 4d perovskites RTcO3 (R=Ca,Sr,Ba)

The evolution of the magnetic ordering temperature of the 4d3 perovskites RTcO3 (R=Ca,Sr,Ba) and its relation with its electronic and structural properties has been studied by means of hybrid density functional theory and Monte Carlo simulations. When compared to the most widely studied 3d perovskites the large spatial extent of the 4d shells and their relatively strong hybridization with oxygen weaken the tendency to form Jahn-Teller like orbital ordering. This strengthens the superexchange interaction. The resulting insulating G-type antiferromagnetic ground state is characterized by large superexchange coupling constants (26-35 meV) and Neel temperatures (750-1200 K). These monotonically increase as a function of the R ionic radius due to the progressive enhancement of the volume and the associated decrease of the cooperative rotation of the TcO6 octahedra.Comment: 4 pages, 3 figure

Essential singularity in the Renyi entanglement entropy of the one-dimensional XYZ spin-1/2 chain

We study the Renyi entropy of the one-dimensional XYZ spin-1/2 chain in the entirety of its phase diagram. The model has several quantum critical lines corresponding to rotated XXZ chains in their paramagnetic phase, and four tri-critical points where these phases join. Two of these points are described by a conformal field theory and close to them the entropy scales as the logarithm of its mass gap. The other two points are not conformal and the entropy has a peculiar singular behavior in their neighbors, characteristic of an essential singularity. At these non-conformal points the model undergoes a discontinuous transition, with a level crossing in the ground state and a quadratic excitation spectrum. We propose the entropy as an efficient tool to determine the discontinuous or continuous nature of a phase transition also in more complicated models.Comment: 5 pages, 2 figure

Pleural mesothelioma and lung cancer risks in relation to occupational history and asbestos lung burden.

BACKGROUND: We have conducted a population-based study of pleural mesothelioma patients with occupational histories and measured asbestos lung burdens in occupationally exposed workers and in the general population. The relationship between lung burden and risk, particularly at environmental exposure levels, will enable future mesothelioma rates in people born after 1965 who never installed asbestos to be predicted from their asbestos lung burdens. METHODS: Following personal interview asbestos fibres longer than 5 µm were counted by transmission electron microscopy in lung samples obtained from 133 patients with mesothelioma and 262 patients with lung cancer. ORs for mesothelioma were converted to lifetime risks. RESULTS: Lifetime mesothelioma risk is approximately 0.02% per 1000 amphibole fibres per gram of dry lung tissue over a more than 100-fold range, from 1 to 4 in the most heavily exposed building workers to less than 1 in 500 in most of the population. The asbestos fibres counted were amosite (75%), crocidolite (18%), other amphiboles (5%) and chrysotile (2%). CONCLUSIONS: The approximate linearity of the dose-response together with lung burden measurements in younger people will provide reasonably reliable predictions of future mesothelioma rates in those born since 1965 whose risks cannot yet be seen in national rates. Burdens in those born more recently will indicate the continuing occupational and environmental hazards under current asbestos control regulations. Our results confirm the major contribution of amosite to UK mesothelioma incidence and the substantial contribution of non-occupational exposure, particularly in women

Optimising the inherent fire capacity of structures

This paper introduces a structural design optimisation methodology aimed at minimising the consequences of a fire. The methodology considers the trade-off between implementing passive fire protection measures and enhancing a structure's “inherent fire capacity”, defined as its ability to retain integrity/functionality without additional fire safety measures. The feasibility of the methodology is demonstrated through the fire safety design of a single-span, steel girder bridge. The optimisation process generates multiple Pareto-optimal solutions for minimising the maximum bridge deflection after a given fire exposure time. Passive protection ensures the bridge's functionality when facing a heavy goods vehicle fire. In the case of exposure to a car fire, solutions requiring fire protection in specific limited girder regions are identified. The decision-making process is further supported by investigating the robustness of the solutions to uncertainties in material properties and the heat flux model