First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3

Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice modes corresponding to these instabilities, equilibrium ionic positions, and infrared (IR) reflectivity spectra are reported.Comment: 6 pages; Fundamental physics of Ferroelectrics 200

Who makes better use of technology for learning in D&T? Schools or university?

University teacher training departments have many functions in their role as Schools for Initial Teacher Education (ITE), these include accrediting qualified teacher status, teaching subject knowledge and pedagogy, and influencing change in a school subject's content and pedagogy. This paper discusses this latter area. It can be easy for teacher training in universities to become ivory towers, modelling new ideas for curriculum delivery and content in a 'bubble' away from the real world of the school classroom. A centre of design and technology (D&T) education at an English university has undertaken research-led developments in the use of web 2.0 technologies and technology enhanced learning (TEL), modelling how they can be used in the classroom. The research examined in this paper is the next stage of the centre's curriculum development to ensure the relevance of the university curriculum content and practices. Anecdotal evidence suggests that the use of TEL in secondary schools is inconsistent and sporadic with D&T teachers using TEL, with minimal awareness of research available, which could inform their practice. This impacts on the centre's trainee teachers as they begin teaching in schools during their final year of the course, with a possible unrealistic expectation of how TEL is used in schools, based on their university experiences

Control of P2X2 Channel Permeability by the Cytosolic Domain

ATP-gated P2X channels are the simplest of the three families of transmitter-gated ion channels. Some P2X channels display a time- and activation-dependent change in permeability as they undergo the transition from the relatively Na+-selective I1 state to the I2 state, which is also permeable to organic cations. We report that the previously reported permeability change of rat P2X2 (rP2X2) channels does not occur at mouse P2X2 (mP2X2) channels expressed in oocytes. Domain swaps, species chimeras, and point mutations were employed to determine that two specific amino acid residues in the cytosolic tail domain govern this difference in behavior between the two orthologous channels. The change in pore diameter was characterized using reversal potential measurements and excluded field theory for several organic ions; both rP2X2 and mP2X2 channels have a pore diameter of ~11 Å in the I1 state, but the transition to the I2 state increases the rP2X2 diameter by at least 3 Å. The I1 to I2 transition occurs with a rate constant of ~0.5 s^-1. The data focus attention on specific residues of P2X2 channel cytoplasmic domains as determinants of permeation in a state-specific manner

Effects of Vacancies on Properties of Relaxor Ferroelectrics: a First-Principles Study

A first-principles-based model is developed to investigate the influence of lead vacancies on the properties of relaxor ferroelectric Pb(Sc1/2Nb1/2)O3 (PSN). Lead vacancies generate large, inhomogeneous, electric fields that reduce barriers between energy minima for different polarization directions. This naturally explains why relaxors with significant lead vacancy concentrations have broadened dielectric peaks at lower temperatures, and why lead vacancies smear properties in the neighborhood of the ferroelectric transition in PSN. We also reconsider the conventional wisdom that lead vacancies reduce the magnitude of dielectric response.Comment: 11 pages, 1 figur

Grain Boundary Loops in Graphene

Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a new class of topological defects in graphene composed of a rotating sequence of dislocations that close on themselves, forming grain boundary loops that either conserve the number of atoms in the hexagonal lattice or accommodate vacancy/interstitial reconstruction, while leaving no unsatisfied bonds. One grain boundary loop is observed as a "flower" pattern in scanning tunneling microscopy (STM) studies of epitaxial graphene grown on SiC(0001). We show that the flower defect has the lowest energy per dislocation core of any known topological defect in graphene, providing a natural explanation for its growth via the coalescence of mobile dislocations.Comment: 23 pages, 7 figures. Revised title; expanded; updated reference

Enhancement of piezoelectricity in a mixed ferroelectric

We use first-principles density-functional total energy and polarization calculations to calculate the piezoelectric tensor at zero temperature for both cubic and simple tetragonal ordered supercells of Pb_3GeTe_4. The largest piezoelectric coefficient for the tetragonal configuration is enhanced by a factor of about three with respect to that of the cubic configuration. This can be attributed to both the larger strain-induced motion of cations relative to anions and higher Born effective charges in the tetragonal case. A normal mode decomposition shows that both cation ordering and local relaxation weaken the ferroelectric instability, enhancing piezoelectricity.Comment: 5 pages, revtex, 2 eps figure

Influence of Annealing on the Optical and Scintillation Properties of CaWO4_4 Single Crystals

We investigate the influence of oxygen annealing on the room temperature optical and scintillation properties of CaWO$_4$ single crystals that are being produced for direct Dark Matter search experiments. The applied annealing procedure reduces the absorption coefficient at the peak position of the scintillation spectrum ($\sim430$ nm) by a factor of $\sim6$ and leads to an even larger reduction of the scattering coefficient. Furthermore, the annealing has no significant influence on the \emph{intrinsic} light yield. An additional absorption occurring at $\sim400$ nm suggests the formation of O$^-$ hole centers. Light-yield measurements at room temperature where one crystal surface was mechanically roughened showed an increase of the \emph{measured} light yield by $\sim40$ and an improvement of the energy resolution at 59.5 keV by $\sim12$ for the annealed crystal. We ascribe this result to the reduction of the absorption coefficient while the surface roughening is needed to compensate for the also observed reduction of the scattering coefficient after annealing