The Influence of Crystal Structure on the Lattice Sites and Formation Energies of Hydrogen in Wurtzite and Zinc-Blende GaN

Charge-state calculations based on density-functional theory are used to study the formation energy of hydrogen in wurtzite and zinc-blende GaN as a function of Fermi level Comparison of these results reveals notable differences including a 0.56 eV lower formation energy for H2 in wurtzite, and different configurations for H2 and H- in the two crystal structures. Furthermore, H+ is found to be equally stable at bond-centered and anti-bonding sites in wurtzite, whereas it is unstable at a bond-centered site in zinc blende. These differences are due to distinct features of the two crystal structures including: the lower symmetry of wurtzite which provides a wider selection of bonding sites for H+, and the existence of extended three-fold symmetric channels oriented along the c-axis in wurtzite which provide more favorable bonding configurations for H2 and H-.N-H+ stretch-mode vibration frequencies, clustering of ?3+ in p-type material, and diffusion barriers for H" are also investigated in wurtzite GaN. A diffusion barrier of 1.6 eV is found for H- in wurtzite GaN, significantly lower than a previous estimate, and a tendency for H+ clustering in p-type material is found

Practice pointer: Using the new UK-WHO growth charts

The new UK growth charts for children aged 0-4 years (designed using data from the new WHO standards) describe the optimal pattern of growth for all children, rather than the prevailing pattern in the UK (as with previous charts). The new charts are suitable for all ethnic groups and set breast feeding as the norm. UK children match the new charts well for length and height, but after age 6 months fewer children will be below the 2nd centile for weight or show weight faltering, and more will be above the 98th centile. The new charts look different: they have a separate preterm section, no lines between 0 and 2 weeks, and the 50th percentile is no longer emphasised. The charts give clear instructions on gestational correction, and there is a new chart for infants born before 32 weeks’ gestation. The instructions advise on when and how to measure and when a measurement or growth pattern is outside the normal range. The charts include a “look-up” tool for determining the body mass index centile from height and weight centiles without calculation and aid for predicting adult height. The charts and supporting educational materials can be downloaded from www.growthcharts.rcpch.ac.u

Theory of gain in group-III nitride lasers

A microscopic theory of gain in a group-III nitride quantum well laser is presented. The approach, which treats carrier correlations at the level of quantum kinetic theory, gives a consistent account of plasma and excitonic effects in an inhomogeneously broadened system

Charge Accumulation at a Threading Edge Dislocation in GaN

We have performed Monte Carlo calculations to determine the charge accumulation on threading edge dislocations in GaN as a function of the dislocation density and background dopant density. Four possible core structures have been examined, each of which produces defect levels in the gap and may therefore act as electron or hole traps. Our results indicate that charge accumulation, and the resulting electrostatic interactions, can change the relative stabilities of the different core structures. Structures having Ga and N vacancies at the dislocation core are predicted to be stable under nitrogen-rich and gallium-rich growth conditions, respectively. Due to dopant depletion at high dislocation density and the multitude of charge states, the line charge exhibits complex crossover behavior as the dopant and dislocation densities vary

Persistence of the efficacy of copper oxide wire particles against Haemonchus contortus in grazing South African goats

A study was conducted to examine the duration of anthelmintic effect of copper oxide wire particles (COWP) in grazing goats, as data for the persistence of efficacy of COWP in this host species is limited. Forty-eight indigenous male goats were infected naturally by grazing them on Haemonchus contortus-infected pasture. When the faecal egg count (FEC) in the goats was 3179 ± 540 eggs per gram of faeces (mean ± standard error), half the animals were treated with 4 g COWP (day 0; mean live weight = 25.5 ± 0.8 kg). Eight treated (COWP) and eight non-treated (CONTROL) goats were removed from the pasture on each of days 7, 28 and 56, maintained for 27 or 29 days in concrete pens and then humanely slaughtered for nematode recovery. Mean liver copper levels were in the high range in the goats removed from pasture at day 7 (treated: 191 ± 19.7 ppm; untreated: 120 ± 19.7 ppm; P = 0.022), but had dropped to normal levels at days 28 and 56. The mean H. contortus burdens of the treated versus the non-treated goats were, respectively, 184 ± 48 and 645 ± 152 for the goats removed from pasture at day 7 (71% reduction; P = 0.004), 207 ± 42 and 331 ± 156 at day 28 (37% reduction; P = 0.945) and 336 ± 89 and 225 ± 53 at day 56 (−49% reduction; P = 0.665). Weekly monitoring of FECs after treatment until slaughter indicated that the COWP-treated goats had lower FECs than the controls, the treatment main effect being significant at days 7, 28 and 56 (P < 0.01). The day main effect and the treatment × day interaction were only significant for the goats removed from pasture at day 28 (P ≤ 0.001). Packed cell volumes increased during the course of the experiment (day, P < 0.001), but the treatment main effect was significant only for the goats removed from pasture at day 28 (CONTROL 28 d, 28.65 ± 0.52% < COWP 28 d, 31.31 ± 0.52%; P < 0.001). No differences in live weight between groups were considered to be of any practical significance. The study indicated that persistence of efficacy of COWP is limited in goats, extending at most to 28 days after treatment. However, repeated COWP administration at three-month intervals may be safe, given that liver copper levels return to normal two to three months after COWP treatment

Accurate calculation of polarization-related quantities in semiconductors

We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem, the Berry-phase polarization theory. For III-V nitrides, our test case, we find polarizations, polarization differences between nitride pairs, and piezoelectric constants quite close to their previously established values. Refined data are nevertheless provided for all the relevant quantities.Comment: RevTeX 4 pages, no figure

Melt fracturing and healing: a mechanism for rhyolite magma degassing and origin of obsidian

We present water content transects across a healed fault in pyroclastic obsidian from Lami pumice cone, Lipari, Italy, using synchrotron Fourier transform infrared spectroscopy. Results indicate that rhyolite melt degassed through the fault surface. Transects define a trough of low water content coincident with the fault trace, surrounded on either side by high-water-content plateaus. Plateaus indicate that obsidian on either side of the fault equilibrated at different pressure-temperature (P-T) conditions before being juxtaposed. The curves into the troughs indicate disequilibrium and water loss through diffusion. If we assume constant T, melt equilibrated at pressures differing by 0.74 MPa before juxtaposition, and the fault acted as a low-P permeable path for H2O that diffused from the glass within time scales of 10 and 30 min. Assuming constant P instead, melt on either side could have equilibrated at temperatures differing by as much as 100 °C, before being brought together. Water content on the fault trace is particularly sensitive to post-healing diffusion. Its preserved value indicates either higher temperature or lower pressure than the surroundings, indicative of shear heating and dynamic decompression. Our results reveal that water contents of obsidian on either side of the faults equilibrated under different P-T conditions and were out of equilibrium with each other when they were juxtaposed due to faulting immediately before the system was quenched. Degassing due to faulting could be linked to cyclical seismic activity and general degassing during silicic volcanic activity, and could be an efficient mechanism of producing low-water-content obsidian.Peer ReviewedPostprint (author's final draft

Theory of coherent acoustic phonons in InGaN/GaN multi-quantum wells

A microscopic theory for the generation and propagation of coherent LA phonons in pseudomorphically strained wurzite (0001) InGaN/GaN multi-quantum well (MQW) p-i-n diodes is presented. The generation of coherent LA phonons is driven by photoexcitation of electron-hole pairs by an ultrafast Gaussian pump laser and is treated theoretically using the density matrix formalism. We use realistic wurzite bandstructures taking valence-band mixing and strain-induced piezo- electric fields into account. In addition, the many-body Coulomb ineraction is treated in the screened time-dependent Hartree-Fock approximation. We find that under typical experimental conditions, our microscopic theory can be simplified and mapped onto a loaded string problem which can be easily solved.Comment: 20 pages, 17 figure

First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory

A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the LDA (local density) and GGA (generalized gradient) approximations to the exchange-correlation functional. Besides structure and cohesion, we study formation enthalpies (a key ingredient in predicting defect solubilities and surface stability), spontaneous polarizations and piezoelectric constants (central parameters for nanostructure modeling), and elastic constants. Our study bears out the relative merits of the two density functional approaches in describing diverse properties of the III-V nitrides (and of the parent species N$_2$, Al, Ga, and In), and leads us to conclude that the GGA approximation, associated with high-accuracy techniques such as multiprojector ultrasoft pseudopotentials or modern all-electron methods, is to be preferred in the study of III-V nitrides.Comment: RevTeX 6 pages, 12 tables, 0 figure

Red Queen Coevolution on Fitness Landscapes

Species do not merely evolve, they also coevolve with other organisms. Coevolution is a major force driving interacting species to continuously evolve ex- ploring their fitness landscapes. Coevolution involves the coupling of species fit- ness landscapes, linking species genetic changes with their inter-specific ecological interactions. Here we first introduce the Red Queen hypothesis of evolution com- menting on some theoretical aspects and empirical evidences. As an introduction to the fitness landscape concept, we review key issues on evolution on simple and rugged fitness landscapes. Then we present key modeling examples of coevolution on different fitness landscapes at different scales, from RNA viruses to complex ecosystems and macroevolution.Comment: 40 pages, 12 figures. To appear in "Recent Advances in the Theory and Application of Fitness Landscapes" (H. Richter and A. Engelbrecht, eds.). Springer Series in Emergence, Complexity, and Computation, 201