Phase diagram of the half-filled ionic Hubbard model

We study the phase diagram of the ionic Hubbard model (IHM) at half filling on a Bethe lattice of infinite connectivity using dynamical mean-field theory (DMFT), with two impurity solvers, namely, iterated perturbation theory (IPT) and continuous time quantum Monte Carlo (CTQMC). The physics of the IHM is governed by the competition between the staggered ionic potential Delta and the on-site Hubbard U. We find that for a finite Delta and at zero temperature, long-range antiferromagnetic (AFM) order sets in beyond a threshold U = U-AF via a first-order phase transition. For U smaller than U-AF the system is a correlated band insulator. Both methods show a clear evidence for a quantum transition to a half-metal (HM) phase just after the AFM order is turned on, followed by the formation of an AFM insulator on further increasing U. We show that the results obtained within both methods have good qualitative and quantitative consistency in the intermediate-to-strong-coupling regime at zero temperature as well as at finite temperature. On increasing the temperature, the AFM order is lost via a first-order phase transition at a transition temperature T-AF(U,Delta) or, equivalently, on decreasing U below U-AF(T,Delta)], within both methods, for weak to intermediate values of U/t. In the strongly correlated regime, where the effective low-energy Hamiltonian is the Heisenberg model, IPT is unable to capture the thermal (Neel) transition from the AFM phase to the paramagnetic phase, but the CTQMC does. At a finite temperature T, DMFT + CTQMC shows a second phase transition (not seen within DMFT + IPT) on increasing U beyond U-AF. At U-N > U-AF, when the Neel temperature T-N for the effective Heisenberg model becomes lower than T, the AFM order is lost via a second-order transition. For U >> Delta, T-N similar to t(2)/U(1 - x(2)), where x = 2 Delta/U and thus T-N increases with increase in Delta/U. In the three-dimensional parameter space of (U/t, T/t, and Delta/t), as T increases, the surface of first-order transition at U-AF(T,Delta) and that of the second-order transition at U-N(T,Delta) approach each other, shrinking the range over which the AFM order is stable. There is a line of tricritical points that separates the surfaces of first- and second-order phase transitions.

Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT

We study the canted magnetic state in Sr2IrO4 using fully relativistic density functional theory (DFT) including an on-site Hubbard U correction. A complete magnetic phase diagram with respect to the tetragonal distortion and the rotation of IrO6 octahedra is constructed, revealing the presence of two types of canted to collinear magnetic transitions: a spin-flop transition with increasing tetragonal distortion and a complete quenching of the basal weak ferromagnetic moment below a critical octahedral rotation. Moreover, we put forward a scheme to study the anisotropic magnetic couplings by mapping magnetically constrained noncollinear DFT onto a general spin Hamiltonian. This procedure allows for the simultaneous account and direct control of the lattice, spin, and orbital interactions within a fully ab initio scheme. We compute the isotropic, single site anisotropy and Dzyaloshinskii-Moriya (DM) coupling parameters, and clarify that the origin of the canted magnetic state in Sr2IrO4 arises from the structural distortions and the competition between isotropic exchange and DM interactions.

Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K2Cr8O16, which exhibits a temperature-dependent (T-dependent) paramagnetic-to-ferromagnetic- metal transition at T-C = 180 K and transforms into a ferromagnetic insulator below T-MI = 95 K. We observe clear T-dependent dynamic valence (charge) fluctuations from above T-C to T-MI, which effectively get pinned to an average nominal valence of Cr+3.75 (Cr4+:Cr3+ states in a 3:1 ratio) in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0) similar to 3.5(k(B)T(MI)) similar to 35 meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U similar to 4 eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr) and the half-metallic ferromagnetism in the t(2g) up-spin band favor a low-energy Peierls metal-insulator transition.

Rapid recreation assessment: a tool to assess visitor use and associated impacts at coastal and marine protected areas

As more people discover coastal and marine protected areas as destinations for leisure-time pursuits, the task of managing coastal resources while providing opportunities for high quality visitor experiences becomes more challenging. Many human impacts occur at these sites; some are caused by recreation and leisure activities on-site, and others by activities such as agriculture, aquaculture, or residential and economic development in surrounding areas. Coastal management professionals are continually looking for effective ways to prevent or mitigate negative impacts of visitor use. (PDF contains 8 pages) Most coastal and marine protected area managers are challenged with balancing two competing goals—protection of natural and cultural resources and provision of opportunities for public use. In most cases, some level of compromise between the goals is necessary, where one goal constrains or “outweighs” the other. Often there is a lack of clear agreement about the priority of these competing goals. Consequently, while natural resource decisions should ultimately be science-based and objective, such decisions are frequently made under uncertainty, relying heavily upon professional judgment. These decisions are subject to a complex array of formal and informal drivers and constraints—data availability, timing, legal mandate, political will, diverse public opinion, and physical, human, and social capital. This paper highlights assessment, monitoring, and planning approaches useful to gauge existing resource and social conditions, determine feasibility of management actions, and record decision process steps to enhance defensibility. Examples are presented from pilot efforts conducted at the Rookery Bay National Estuarine Research Reserve (NERR) and Ten Thousand Islands National Wildlife Refuge (NWR) in South Florida.

Trace Metal Sensors for Coastal Monitoring, Seaside, California, April 11-13, 2005: workshop proceedings

The Alliance for Coastal Technologies (ACT) Workshop on Trace Metal Sensors for Coastal Monitoring was convened April 11-13, 2005 at the Embassy Suites in Seaside, California with partnership from Moss Landing Marine Laboratories (MLML) and the Monterey Bay Aquarium Research Institute (MBARI). Trace metals play many important roles in marine ecosystems. Due to their extreme toxicity, the effects of copper, cadmium and certain organo-metallinc compounds (such as tributyltin and methylmercury) have received much attention. Lately, the sublethal effects of metals on phytoplankton biochemistry, and in some cases the expression of neurotoxins (Domoic acid), have been shown to be important environmental forcing functions determining the composition and gene expression in some groups. More recently the role of iron in controlling phytoplankton growth has led to an understanding of trace metal limitation in coastal systems. Although metals play an important role at many different levels, few technologies exist to provide rapid assessment of metal concentrations or metal speciation in the coastal zone where metal-induced toxicity or potential stimulation of harmful algal blooms, can have major economic impacts. This workshop focused on the state of on-site and in situ trace element detection technologies, in terms of what is currently working well and what is needed to effectively inform coastal zone managers, as well as guide adaptive scientific sampling of the coastal zone. Specifically the goals of this workshop were to: 1) summarize current regional requirements and future targets for metal monitoring in freshwater, estuarine and coastal environments; 2) evaluate the current status of metal sensors and possibilities for leveraging emerging technologies for expanding detection limits and target elements; and 3) help identify critical steps needed for and limits to operational deployment of metal sensors as part of routine water quality monitoring efforts. Following a series of breakout group discussions and overview talks on metal monitoring regulatory issues, analytical techniques and market requirements, workshop participants made several recommendations for steps needed to foster development of in situ metal monitoring capacities: 1. Increase scientific and public awareness of metals of environmental and biological concern and their impacts in aquatic environments. Inform scientific and public communities regarding actual levels of trace metals in natural and perturbed systems. 2. Identify multiple use applications (e.g., industrial waste steam and drinking water quality monitoring) to support investments in metal sensor development. (pdf contains 27 pages)

[A_Ribera_SanEsteban] Modelo virtual de la iglesia de San Esteban de Ribera de Valderejo (Álava)

[ES] Ribera es un pueblo abandonado dentro del parque natural de Valderejo, el único edificio que queda en pie es la antigua iglesia. La razón por la que este edificio no fue derribado es la presencia de un conjunto de pinturas murales de época medieval. Por lo demás, el edificio (de unos 25 x 12 metros en planta) se encontraba en un mal estado de conservación (de hecho, un par de años más tarde de la realización de este trabajo se derrumbó la sacristía).

The contrasting invertebrate fauna of freshwater habitats in the Swavesey fens of East Anglia

During July and August 1988, 21 ponds and 33 ditch sites were sampled at Swavesey fens in East Anglia. Water from each site was collected and analysed at monthly intervals in the year preceding faunal sampling. Temperature and oxygen were measured on site. The "quality" of the faunal community was assessed by three approaches: a modification of the BMWP scoring system (Biological Monitoring Working Party); faunal richness was calculated as the number of faunal "groups" at each site; and by using Simpson's index of diversity. Statistical analysis was carried out to explore the relationships between sites, environmental variables and faunal diversity. The survey clearly showed the detrimental effects of elevated nitrate and phosphate from agricultural sources and the localised impacts of treated sewage effluent on invertebrates in ditches.

Comportamento de bugios (Alouatta clamitans Cabrera, 1940) na Ilha Grande, RJ

Alouatta clamitans é uma espécie endêmica da Mata Atlântica, bioma que vem sendo continuamente reduzido, o que torna de extrema urgência o conhecimento sobre a espécie. No Estado do Rio de Janeiro, sua área de ocorrência abrange a região da Ilha Grande, município de Angra dos Reis. A Ilha Grande possui uma extensa área de preservação, o Parque Estadual da Ilha Grande, que atua na conservação de cerca de 62,5% da sua extensão. O isolamento das espécies em ilhas pode provocar o desenvolvimento de características morfológicas e comportamentais diferentes das espécies do continente. No entanto, não existem trabalhos sistematizados sobre a ecologia e o comportamento da espécie no local. Este estudo objetivou analisar aspectos do comportamento de Alouatta clamitans na Ilha Grande, contribuindo para uma melhor compreensão sobre a biologia da espécie. Durante nove meses foram registrados dados de composição social e comportamento de grupos da espécie através da amostragem por varredura instantânea e todas as ocorrências. Observou-se que o tamanho médio dos grupos foi de cinco indivíduos e a composição social por grupo foi representada por um a dois machos adultos, uma a três fêmeas adultas e imaturos de diferentes classes etárias, com predominância de grupos unimacho. Em média, os grupos eram compostos por 22% de machos adultos, 38% de fêmeas adultas, 4% de machos subadultos, 27% de juvenis e 9% de infantes. O comportamento mais observado foi o repouso (45,2%), seguido da alimentação (28%), movimentação (21,7%) e comportamento social (5,1%), e dentre os comportamentos sociais, o mais exibido foi a vocalização (45,8%), seguido dos comportamentos de catação (33,7%), agonístico (7,9%), brincadeira (5,8%), marcação (4,2%) e comportamento sexual (2,6%). Não foram encontradas diferenças estatisticamente significativas nestas atividades entre os períodos seco e chuvoso. As vocalizações foram predominantemente emitidas por machos e adultos e estiveram relacionadas ao encontro de grupos. O comportamento de catação teve as fêmeas adultas como principais iniciadoras e os machos adultos, principais receptores, sendo realizado durante o comportamento de repouso, após a cópula, após e durante encontro de grupos e após perseguições. Os comportamentos agonísticos tiveram relação com o encontro de grupos em 40% dos registros e em 33,3% destes ocorreu entre fêmeas e pareceu estar associado à disputa por alimento e espaço, mas não houve registros de agressão física. O comportamento de marcação envolveu a utilização da garganta e das costas e esteve relacionado com encontros inter-grupais e com a ocorrência de chuvas. Cinco cópulas foram registradas no período de estudo nos meses de setembro, outubro e fevereiro e tiveram duração menor que um minuto. Nos encontros com primatas de outras espécies, os bugios pareceram neutros em relação aos estímulos. Os dados obtidos sobre a composição dos grupos, padrão de atividades e comportamentos sociais observados na Ilha Grande, de maneira geral, mostraram-se semelhantes aos resultados obtidos em outros trabalhos sobre a espécie e o gênero, de maneira que podemos concluir que os grupos, mesmo residentes em ilha, não demonstraram modificações comportamentais significativas que possam diferenciar-lhes de populações estudadas no continente.

Wastewater Electrolysis Cell for Environmental Pollutants Degradation and Molecular Hydrogen Generation

This study proposes a wastewater electrolysis cell (WEC) for on-site treatment of human waste coupled with decentralized molecular H₂ production. The core of the WEC includes mixed metal oxides anodes functionalized with bismuth doped TiO₂ (BiO_x/TiO₂). The BiO_x/TiO₂ anode shows reliable electro-catalytic activity to oxidize Cl- to reactive chlorine species (RCS), which degrades environmental pollutants including chemical oxygen demand (COD), protein, NH4⁺, urea, and total coliforms. The WEC experiments for treatment of various kinds of synthetic and real wastewater demonstrate sufficient water quality of effluent for reuse for toilet flushing and environmental purposes. Cathodic reduction of water and proton on stainless steel cathodes produced molecular H2 with moderate levels of current and energy efficiency. This thesis presents a comprehensive environmental analysis together with kinetic models to provide an in-depth understanding of reaction pathways mediated by the RCS and the effects of key operating parameters. The latter part of this thesis is dedicated to bilayer hetero-junction anodes which show enhanced generation efficiency of RCS and long-term stability.

Chapter 2 describes the reaction pathway and kinetics of urea degradation mediated by electrochemically generated RCS. The urea oxidation involves chloramines and chlorinated urea as reaction intermediates, for which the mass/charge balance analysis reveals that N₂ and CO₂ are the primary products. Chapter 3 investigates direct-current and photovoltaic powered WEC for domestic wastewater treatment, while Chapter 4 demonstrates the feasibility of the WEC to treat model septic tank effluents. The results in Chapter 2 and 3 corroborate the active roles of chlorine radicals (Cl•/Cl₂^-•) based on iR-compensated anodic potential (thermodynamic basis) and enhanced pseudo-first-order rate constants (kinetic basis). The effects of operating parameters (anodic potential and [Cl^-] in Chapter 3; influent dilution and anaerobic pretreatment in Chapter 4) on the rate and current/energy efficiency of pollutants degradation and H₂ production are thoroughly discussed based on robust kinetic models. Chapter 5 reports the generation of RCS on Ir_0.7Ta_0.3O_y/Bi_xTi_1-xO_z hetero-junction anodes with enhanced rate, current efficiency, and long-term stability compared to the Ir_0.7Ta_0.3O_y anode. The effects of surficial Bi concentration are interrogated, focusing on relative distributions between surface-bound hydroxyl radical and higher oxide.

Energy spectrum of two-component Bose-Einstein condensates in optical lattices

With the method of Green's function, we investigate the energy spectra of two-component ultracold bosonic atoms in optical lattices. We End that there are two energy bands for each component. The critical condition of the superfluid-Mott insulator phase transition is determined by the energy band structure. We also find that the nearest neighboring and on-site interactions fail to change the structure of energy bands, but shift the energy bands only. According to the conditions of the phase transitions, three stable superfluid and Mott insulating phases can be found by adjusting the experiment parameters. We also discuss the possibility of observing these new phases and their transitions in further experiments.

基于双线空间像线宽不对称度的彗差测量技术

在高数值孔径、低工艺因子的光刻技术中，投影物镜彗差对光刻质量的影响变得越来越突出，因而需要一种快速、高精度的彗差原位测量技术。为此提出了一种新的基于双线空间像线宽不对称度的彗差测量技术，利用国际上公认的半导体行业光刻仿真软件PROLITH对该方法的测量精度进行了仿真分析。结果表明，与基于硅片曝光的彗差测量方法相比，基于空间像的彗差测量技术速度上的优势十分明显。其测量精度优于1．4nm，较国际前沿的多照明设置空间像测量技术（TAMIS）提高30％以上，测量速度提高1／3左右。在ASML公司的PAS5500型