Theoretical study of ferroelectric potassium nitrate

We present a detailed study of the structural behavior and polarization reversal mechanism in phase III of KNO$_3$, an unusual ferroelectric material in which the nitrate groups rotate during polarization reversal. This material was one of several studied in a previous work [O. Di\'eguez and D. Vanderbilt, Phys. Rev. Lett. {\bf 96}, 056401 (2006)] where methods were described for computing curves of energy versus electric polarization. In the present work we extend and systematize the previous first-principles calculations on KNO$_3$, and analyze in detail a two-parameter model in which the energy of the system is written as a low-order expansion in the polarization and the nitrate group orientation. We confirm that this model reproduces the first-principles results for KNO$_3$ very well and construct its parameter-space phase diagram, describing regions where unusual triple-well potentials appear. We also present first-principles calculations of KNO$_3$ under pressure, finding that its energy-versus-polarization curves change character by developing a first-derivative discontinuity at zero polarization.Comment: Replaced with extended versio

Wannier-based definition of layer polarizations in perovskite superlattices

In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered insulators, this approach can be adapted to provide a natural definition of the local polarization associated with each layer, based on the locations of the nuclear charges and one-dimensional Wannier centers comprising each layer. Here, we use this approach to compute and analyze layer polarizations of ferroelectric perovskite superlattices, including changes in layer polarizations induced by sublattice displacements (i.e., layer-decomposed Born effective charges) and local symmetry breaking at the interfaces. The method provides a powerful tool for analyzing the polarization-related properties of complex layered oxide systems

Geiger-Mode Avalanche Photodiodes in Particle Detection

It is well known that avalanche photodiodes operated in the Geiger mode above the breakdown voltage offer a virtually infinite sensitivity and time accuracy in the picosecond range that can be used for single photon detection. However, their performance in particle detection remains still unexplored. In this contribution, we are going to expose the different steps that we have taken in order to prove the efficiency of Geiger mode avalanche photodiodes in the aforementioned field. In particular, we will present an array of pixels of 1mmx1mm fabricated with a standard CMOS technology for characterization in a test beam.Comment: 7 pages, 2 figures, Proceedings of LCWS1

First-principles study of epitaxial strain in perovskites

Using an extension of a first-principles method developed by King-Smith and Vanderbilt [Phys. Rev. B {\bf 49}, 5828 (1994)], we investigate the effects of in-plane epitaxial strain on the ground-state structure and polarization of eight perovskite oxides: BaTiO$_3$, SrTiO$_3$, CaTiO$_3$, KNbO$_3$, NaNbO$_3$, PbTiO$_3$, PbZrO$_3$, and BaZrO$_3$. In addition, we investigate the effects of a nonzero normal stress. The results are shown to be useful in predicting the structure and polarization of perovskite oxide thin films and superlattices.Comment: 10 page

Ab initio study of the phase diagram of epitaxial BaTiO3

Using a combination of first-principles and effective-Hamiltonian approaches, we map out the structure of BaTiO3 under epitaxial constraints applicable to growth on perovskite substrates. We obtain a phase diagram in temperature and misfit strain that is qualitatively different from that reported by Pertsev et al. [Phys. Rev. Lett. 80, 1988 (1998)], who based their results on an empirical thermodynamic potential with parameters fitted at temperatures in the vicinity of the bulk phase transitions. In particular, we find a region of `r phase' at low temperature where Pertsev et al. have reported an `ac phase'. We expect our results to be relevant to thin epitaxial films of BaTiO3 at low temperatures and experimentally-achievable strains.Comment: 4 pages, with 4 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/od_epi/index.htm

Experimental Study of Tapping Wear Mechanisms on Nodular Cast Iron

AbstractTapping by cutting is one of the most common operations in manufacturing. This multi-teeth tool, known as a tap, cuts the thread in a hole when the piece has a high added value. The thread quality is ensured when the tap is new or slightly worn, yet when tap wear is high; the quality of profiles exceeds tolerance limits and therefore a defect occurs in the manufacturing line.The aim of this paper is to study the tap wear of titanium nitride coated taps measured on nodular cast iron. The level of tap wear is determined by optical images and the wear mechanics are classified by scanning images and energy dispersion spectroscopy analysis. The results highlight that the critical part in measured taps is between the last chamfer and the first cylinder teeth and, consequently, the thread profile is under-sized. Beside adhesive wear, coating removal and chipping are the main wear aspects during tapping operations

Megalitismo y medio edafológico en el noroeste peninsular

[Resumen] Se estudia la relación existente entre la distribución de tumbas megalíticas y las caracteristicas de los suelos en la provincia de La Coruña. Las mayores concentraciones de túmulos y la presencia de los de mayor tamaño están relacionadas con los suelos más aptos para el cultivo. Por el contrario en zonas con suelos poco aptos para la agricultura los túmulos son más escasos y de menor tamaño.[Abstract] The relations between the distribution of megali thic graves and the soil characteristics in the province of La Coruña are studied. The highest concentrations of tombs and the biggest ones are related to the best soils for the agriculture. On contrary in zones with poor soi ls the graves are less abundant and of smallest siz

The importance of meteorological scales to forecast air pollution scenarios on coastal complex terrain

Some of the meteorological approaches commonly considered in urban air pollution models do not take into account the importance of the smaller scales in the meteorology of complex-terrain coastal sites. The aim of this work is to estimate the impact of using the proper meteorological scales when simulating the behaviour of the pollutant concentrations emitted in the lower layers over coastal complex terrain areas. The availability of experimental measurements of a power plant plume near the Castellón conurbation (on the Spanish Mediterranean coast) has allowed us to use this plume as a tracer of opportunity of the lower atmosphere to check the results of a simulation exercise using the RAMS mesoscale model coupled to the HYPACT particle model. The results obtained show that in a complex-terrain coastal site, because of the strong effect of the meteorological interactions between the different scales on the integral advection and the turbulent dispersion of pollutants, using an inadequate scale to solve the meteorology can result in a very big gap in the simulation of lower-layer pollutant behaviour at urban scales