First principles based atomistic modeling of phase stability in PMN-xPT

We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of concentration and temperature, using site occupancies within the random site model. In our simulations, PMN is cubic at all temperatures and behaves as a polar glass. As a small amount of Ti is added, a weak polar state develops, but structural disorder dominates, and the symmetry is rhombohedral. As more Ti is added the ground state is clearly polar and the system is ferroelectric, but with easy rotation of the polarization direction. In the high Ti content region, the solid solution adopts ferroelectric behavior similar to PT, with tetragonal symmetry. The ground state sequence with increasing Ti content is R-MB-O-MC-T. The high temperature phase is cubic at all compositions. Our simulations give the slope of the morphotropic phase boundaries, crucial for high temperature applications. We find that the phase diagram PMN-xPT can be understood within the random site model.Comment: 27 pages, 9 figure

Fluoroscopy-guided procedures in cardiology: is patient exposure being reduced over time?

The number of fluoroscopy-guided procedures in cardiology is increasing over time and it is appropriate to wonder whether technological progress or change of techniques is influencing patient exposure. The aim of this study is to examine whether patient dose has been decreasing over the years. Patient dose data of more than 7700 procedures were collected from two cardiology centres. A steady increase in the patient dose over the years was observed in both the centres for the two cardiological procedures included in this study. Significant increase in dose was also observed after the installation of a flat-panel detector. The increasing use of radial access may lead to an increase in the patient exposure. The monitoring of dose data over time showed a considerable increase in the patient exposure over time. Actions have to be taken towards dose reduction in both the centre

Territorial Tactics: The Socio-spatial Significance of Private Policing Strategies in Cape Town

This paper analyses the policing strategies of private security companies operating in urban space. An existing literature has considered the variety of ways that territory becomes of fundamental importance in the work of public police forces. However, this paper examines territory in the context of private security companies. Drawing on empirical research in Cape Town, it examines how demarcated territories become key subjects in private policing. Private security companies are responsible for a relatively small section of the city, while in contrast the public police ultimately have to see city space as a whole. Hence, private policing strategy becomes one of displacement, especially of so-called undesirables yielding a patchworked public space associated with private enclaves of consumption. The conclusions signal the historical resonances and comparative implications of these political-legal-security dynamics. © 2013 Urban Studies Journal Limited

An audit of diagnostic reference levels in interventional cardiology and radiology: are there differences between academic and non-academic centres?

A wide variation in patient exposure has been observed in interventional radiology and cardiology. The purpose of this study was to investigate the patient dose from fluoroscopy-guided procedures performed in non-academic centres when compared with academic centres. Four procedures (coronary angiography, percutaneous coronary intervention, angiography of the lower limbs and percutaneous transluminal angioplasty of the lower limbs) were evaluated. Data on the dose-area product, fluoroscopy time and number of images for 1000 procedures were obtained from 23 non-academic centres and compared with data from 5 academic centres. No differences were found for cardiology procedures performed in non-academic centres versus academic ones. However, significantly lower doses were delivered to patients for procedures of the lower limbs when they were performed in non-academic centres. This may be due to more complex procedures performed in the academic centres. Comparison between the centres showed a great variation in the patient dose for these lower limb procedure

Coexistence of the Critical Slowing Down and Glassy Freezing in Relaxor Ferroelectrics

We have developed a dynamical model for the dielectric response in relaxor ferroelectrics which explicitly takes into account the coexistence of the critical slowing down and glassy freezing. The application of the model to the experiment in PMN allowed for the reconstruction of the nonequilibrium spin glass state order parameter and its comparison with the results of recent NMR experiment (Blinc et al., Phys. Rev. Lett. 83, No. 2 (1999)). It is shown that the degree of the local freezing is rather small even at temperatures where the field-cooled permittivity exceeds the frequency dependent permittivity by an order of magnitude. This observation indicates the significant role of the critical slowing down (accompanying the glass freezing) in the system dynamics. Also the theory predicts an important interrelationship between the frequency dependent permittivity and the zero-field-cooled permittivity, which proved to be consistent with the experiment in PMN (A. Levstik et. al., Phys. Rev. B 57, 11204 (1998))

Onset of dielectric modes at 110K and 60K due to local lattice distortions in non-superconducting YBa_{2}Cu_{3}O_{6.0} crystals

We report the observation of two dielectric transitions at 110K and 60K in the microwave response of non-superconducting YBa_{2}Cu_{3}O_{6.0} crystals. The transitions are characterized by a change in polarizability and presence of loss peaks, associated with overdamped dielectric modes. An explanation is presented in terms of changes in polarizability of the apical O atoms in the Ba-O layer, affected by lattice softening at 110K, due to change in buckling of the Cu-O layer. The onset of another mode at 60K strongly suggests an additional local lattice change at this temperature. Thus microwave dielectric measurements are sensitive indicators of lattice softening which may be relevant to superconductivity.Comment: 5 pages, 3 ps format figure

First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3

We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are important. Based on these observations, we make systematically improvable approximations which enable the parameterization of the complicated energy surface. The parameters are determined from first-principles total-energy calculations using ultra-soft pseudopotentials and a preconditioned conjugate-gradient scheme. The resulting effective Hamiltonian is then solved by Monte Carlo simulation. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. We find the transitions to be intermediate between order-disorder and displacive character. We find all three phase transitions to be of first order. The roles of different interactions are discussed.Comment: 33 pages latex file, 9 figure

Materials with Colossal Dielectric Constant: Do They Exist?

Experimental evidence is provided that colossal dielectric constants, epsilon >= 1000, sometimes reported to exist in a broad temperature range, can often be explained by Maxwell-Wagner type contributions of depletion layers at the interface between sample and contacts, or at grain boundaries. We demonstrate this on a variety of different materials. We speculate that the largest intrinsic dielectric constant observed so far in non-ferroelectric materials is of order 100.Comment: 3 figure

Quantum phase transitions and thermodynamic properties in highly anisotropic magnets

The systems exhibiting quantum phase transitions (QPT) are investigated within the Ising model in the transverse field and Heisenberg model with easy-plane single-site anisotropy. Near QPT a correspondence between parameters of these models and of quantum phi^4 model is established. A scaling analysis is performed for the ground-state properties. The influence of the external longitudinal magnetic field on the ground-state properties is investigated, and the corresponding magnetic susceptibility is calculated. Finite-temperature properties are considered with the use of the scaling analysis for the effective classical model proposed by Sachdev. Analytical results for the ordering temperature and temperature dependences of the magnetization and energy gap are obtained in the case of a small ground-state moment. The forms of dependences of observable quantities on the bare splitting (or magnetic field) and renormalized splitting turn out to be different. A comparison with numerical calculations and experimental data on systems demonstrating magnetic and structural transitions (e.g., into singlet state) is performed.Comment: 46 pages, RevTeX, 6 figure

Polarization Dependence of Born Effective Charge and Dielectric Constant in KNbO3_3

The Born effective charge Z^{*} and dielectric tensor \epsilon_{\infty} of KNbO_3 are found to be very sensitive to the atomic geometry, changing by as much as 27% between the paraelectric cubic and ferroelectric tetragonal and rhombohedral phases. Subtracting the bare ionic contribution reveals changes of the dynamic component of Z^{*} as large as 50%, for atomic displacements that are typically only a few percent of the lattice constant. Z^{*}, \epsilon_{\infty} and all phonon frequencies at the Brillouin zone center were calculated using the {\it ab initio} linearized augmented plane-wave linear response method with respect to the reference cubic, experimental tetragonal, and theoretically determined rhombohedral ground state structures. The ground state rhombohedral structure of KNbO_3 was determined by minimizing the forces on the relaxed atoms. By contrast with the cubic structure, all zone center phonon modes of the rhombohedral structure are stable and their frequencies are in good agreement with experiment. In the tetragonal phase, one of the soft zone center modes in the cubic phase is stablized. In view of the small atomic displacements involved in the ferroelectric transitions, it is evident that not only the soft mode frequencies but also the Born effective charge and dielectric constants are very sensitive to the atomic geometry.Comment: 26 pages, revtex, no figures; to appear in Phys. Rev. B15 (Oct.), 199