Factors influencing the distribution of charge in polar nanocrystals

We perform first-principles calculations of wurtzite GaAs nanorods to explore the factors determining charge distributions in polar nanostructures. We show that both the direction and magnitude of the dipole moment $\mathbf{d}$ of a nanorod, and its electic field, depend sensitively on how its surfaces are terminated and do not depend strongly on the spontaneous polarization of the underlying lattice. We identify two physical mechanisms by which $\mathbf{d}$ is controlled by the surface termination, and we show that the excess charge on the nanorod ends is not strongly localized. We discuss the implications of these results for tuning nanocrystal properties, and for their growth and assembly.Comment: Accepted for publication in Phys. Rev. B Rapid Communication

Density-functional investigation of the rhombohedral to simple cubic phase transition of arsenic

We report on our investigation of the crystal structure of arsenic under compression, focusing primarily on the pressure-induced A7 to simple cubic (sc) phase transition. The two-atom rhombohedral unit cell is subjected to pressures ranging from 0 GPa to 200 GPa; for each given pressure, cell lengths and angles, as well as atomic positions, are allowed to vary until the fully relaxed structure is obtained. We find that the nearest and next-nearest neighbor distances give the clearest indication of the occurrence of a structural phase transition. Calculations are performed using the local density approximation (LDA) and the PBE and PW91 generalized gradient approximations (GGA-PBE and GGA-PW91) for the exchange-correlation functional. The A7 to sc transition is found to occur at 21+/-1 GPa in the LDA, at 28+/-1 GPa in the GGA-PBE and at 29+/-1 GPa in the GGA-PW91; no volume discontinuity is observed across the transition in any of the three cases. We use k-point grids as dense as 66X66X66 to enable us to present reliably converged results for the A7 to sc transition of arsenic.Comment: To be published in Physical Review B; material supplementary to this article is available at arXiv:0810.169

Glass Polymorphism in TIP4P/2005 Water: A Description Based on the Potential Energy Landscape Formalism

The potential energy landscape (PEL) formalism is a statistical mechanical approach to describe supercooled liquids and glasses. Here we use the PEL formalism to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) using computer simulations of the TIP4P/2005 molecular model of water. We find that the properties of the PEL sampled by the system during the LDA-HDA transformation exhibit anomalous behavior. In particular, at conditions where the change in density during the LDA-HDA transformation is approximately discontinuous, reminiscent of a first-order phase transition, we find that (i) the inherent structure (IS) energy, $e_\text{IS}(V)$, is a concave function of the volume, and (ii) the IS pressure, $P_\text{IS}(V)$, exhibits a van der Waals-like loop. In addition, the curvature of the PEL at the IS is anomalous, a non-monotonic function of $V$. In agreement with previous studies, our work suggests that conditions (i) and (ii) are necessary (but not sufficient) signatures of the PEL for the LDA-HDA transformation to be reminiscent of a first-order phase transition. We also find that one can identify two different regions of the PEL, one associated to LDA and another to HDA. Our computer simulations are performed using a wide range of compression/decompression and cooling rates. In particular, our slowest cooling rate (0.01 K/ns) is within the experimental rates employed in hyperquenching experiments to produce LDA. Interestingly, the LDA-HDA transformation pressure that we obtain at $T=80$ K and at different rates extrapolates remarkably well to the corresponding experimental pressure.Comment: Manuscript and Supplementary Materia

EarthN: A new Earth System Nitrogen Model

The amount of nitrogen in the atmosphere, oceans, crust, and mantle have important ramifications for Earth's biologic and geologic history. Despite this importance, the history and cycling of nitrogen in the Earth system is poorly constrained over time. For example, various models and proxies contrastingly support atmospheric mass stasis, net outgassing, or net ingassing over time. In addition, the amount available to and processing of nitrogen by organisms is intricately linked with and provides feedbacks on oxygen and nutrient cycles. To investigate the Earth system nitrogen cycle over geologic history, we have constructed a new nitrogen cycle model: EarthN. This model is driven by mantle cooling, links biologic nitrogen cycling to phosphate and oxygen, and incorporates geologic and biologic fluxes. Model output is consistent with large (2-4x) changes in atmospheric mass over time, typically indicating atmospheric drawdown and nitrogen sequestration into the mantle and continental crust. Critical controls on nitrogen distribution include mantle cooling history, weathering, and the total Bulk Silicate Earth+atmosphere nitrogen budget. Linking the nitrogen cycle to phosphorous and oxygen levels, instead of carbon as has been previously done, provides new and more dynamic insight into the history of nitrogen on the planet.Comment: 36 pages, 12 figure

Performance of AAOmega: the AAT multi-purpose fibre-fed spectrograph

AAOmega is the new spectrograph for the 2dF fibre-positioning system on the Anglo-Australian Telescope. It is a bench-mounted, double-beamed design, using volume phase holographic (VPH) gratings and articulating cameras. It is fed by 392 fibres from either of the two 2dF field plates, or by the 512 fibre SPIRAL integral field unit (IFU) at Cassegrain focus. Wavelength coverage is 370 to 950nm and spectral resolution 1,000-8,000 in multi-Object mode, or 1,500-10,000 in IFU mode. Multi-object mode was commissioned in January 2006 and the IFU system will be commissioned in June 2006. The spectrograph is located off the telescope in a thermally isolated room and the 2dF fibres have been replaced by new 38m broadband fibres. Despite the increased fibre length, we have achieved a large increase in throughput by use of VPH gratings, more efficient coatings and new detectors - amounting to a factor of at least 2 in the red. The number of spectral resolution elements and the maximum resolution are both more than doubled, and the stability is an order of magnitude better. The spectrograph comprises: an f/3.15 Schmidt collimator, incorporating a dichroic beam-splitter; interchangeable VPH gratings; and articulating red and blue f/1.3 Schmidt cameras. Pupil size is 190mm, determined by the competing demands of cost, obstruction losses, and maximum resolution. A full suite of VPH gratings has been provided to cover resolutions 1,000 to 7,500, and up to 10,000 at particular wavelengths.Comment: 13 pages, 4 figures; presented at SPIE, Astronomical Telescopes and Instrumentation, 24 - 31 May 2006, Orlando, Florida US

Diffusion on asymmetric fractal networks

We derive a renormalization method to calculate the spectral dimension $\bar{d}$ of deterministic self-similar networks with arbitrary base units and branching constants. The generality of the method allows the affect of a multitude of microstructural details to be quantitatively investigated. In addition to providing new models for physical networks, the results allow precise tests of theories of diffusive transport. For example, the properties of a class of non-recurrent trees ($\bar{d}>2$) with asymmetric elements and branching violate the Alexander Orbach scaling law

Powerful alliances in graphs

AbstractFor a graph G=(V,E), a non-empty set S⊆V is a defensive alliance if for every vertex v in S, v has at most one more neighbor in V−S than it has in S, and S is an offensive alliance if for every v∈V−S that has a neighbor in S, v has more neighbors in S than in V−S. A powerful alliance is both defensive and offensive. We initiate the study of powerful alliances in graphs