Correlation and Dimerization Effects on the Physical Behavior of the NR4[Ni(dmit)2]2NR_4 [Ni(dmit)_2]_2 Charge Transfer Salts : A DMRG Study of the Quarter-Filling t-J Model

The present work studies the quasi one-dimensional $Ni(dmit)_2$-based compounds within a correlated model. More specifically, we focus our attention on the composed influence of the electronic dimerization-factor and the repulsion, on the transport properties and the localization of the electronic density in the ground-state. Those properties are studied through the computation of the charge gaps (difference between the ionization potential and the electro-affinity: IP-EA) and the long- and short-bond orders of an infinite quarter-filled chain within a $t-J(t,U)$ model. The comparison between the computed gaps and the experimental activation energy of the semiconductor $NH_2Me_2 [Ni(dmit)_2]_2$ allows us to estimate the on-site electronic repulsion of the $Ni(dmit)_2$ molecule to $1.16eV$.Comment: 13 pages, 4 figures, RevTe

Unexpected band gap increase in the Fe2VAl Heusler compound

Knowing the electronic structure of a material is essential in energy applications to rationalize its performance and propose alternatives. Materials for thermoelectric applications are generally small-gap semiconductors and should have a high figure of merit ZT. Even if the Fe2VAl Heusler compound has a decent ZT, its conductive nature (semi-metal or semiconductor) is not yet clarified especially at low temperature. In this paper, we focus our DFT calculations on the effect of temperature on the bandgap of Fe2VAl. In contrast to what is usually observed, we show that both the temperature increase and the formation of thermally-activated Al/V inversion defects (observed experimentally), open the bandgap. Such an unusual behavior is the key for reconciling all bandgap measurements performed on the Fe2VAl compound using a standard GGA functional and could be an efficient way for improving the thermoelectric properties of this family of materials.Comment: 10 pages, 5 figure

Metal-insulator transition in Ca_{1-x}Li_xPd_3O_4

Metal-insulator transition in Ca_{1-x}Li_xPd_3O_4 has been studied through charge transport measurements. The resistivity, the Seebeck coefficient, and the Hall coefficient are consistently explained in terms of a simple one-band picture, where a hole with a moderately enhanced mass is itinerant three-dimensionally. Contrary to the theoretical prediction [Phys. Rev. B62, 13426 (2000)], CaPd_3O_4 is unlikely to be an excitonic insulator, and holds a finite carrier concentration down to 4.2 K. Thus the metal-insulator transition in this system is basically driven by localization effects.Comment: RevTeX4 format, 4 pages, 5 eps figure

Local spin and charge properties of beta-Ag0.33V2O5 studied by 51V NMR

Local spin and charge properties were studied on beta-Ag0.33V2O5, a pressure-induced superconductor, at ambient pressure using 51V-NMR and zero-field-resonance (ZFR) techniques. Three inequivalent Vi sites (i=1, 2, and 3) were identified from 51V-NMR spectra and the principal axes of the electric-field-gradient (EFG) tensor were determined in a metallic phase and the following charge-ordering phase. We found from the EFG analysis that the V1 sites are in a similar local environment to the V3 sites. This was also observed in ZFR spectra as pairs of signals closely located with each other. These results are well explained by a charge-sharing model where a 3d1 electron is shared within a rung in both V1-V3 and V2-V2 two-leg ladders.Comment: 12pages, 16figure

Large Thermoelectric Power Factor in TiS2 Crystal with Nearly Stoichiometric Composition

A TiS$_{2}$ crystal with a layered structure was found to have a large thermoelectric power factor.The in-plane power factor $S^{2}/ \rho$ at 300 K is 37.1~$\mu$W/K$^{2}$cm with resistivity ($\rho$) of 1.7 m$\Omega$cm and thermopower ($S$) of -251~$\mu$V/K, and this value is comparable to that of the best thermoelectric material, Bi$_{2}$Te$_{3}$ alloy. The electrical resistivity shows both metallic and highly anisotropic behaviors, suggesting that the electronic structure of this TiS$_{2}$ crystal has a quasi-two-dimensional nature. The large thermoelectric response can be ascribed to the large density of state just above the Fermi energy and inter-valley scattering. In spite of the large power factor, the figure of merit, $ZT$ of TiS$_{2}$ is 0.16 at 300 K, because of relatively large thermal conductivity, 68~mW/Kcm. However, most of this value comes from reducible lattice contribution. Thus, $ZT$ can be improved by reducing lattice thermal conductivity, e.g., by introducing a rattling unit into the inter-layer sites.Comment: 11 pages, 4 figures, to be published in Physical Review

Emergence of Irrationality: Magnetization Plateaux in Modulated Hubbard Chains

Hubbard chains with periodically modulated coupling constants in a magnetic field exhibit gaps at zero temperature in their magnetic and charge excitations in a variety of situations. In addition to fully gapped situations (plateau in the magnetization curve and charge gap), we have shown [cond-mat/9908398] that plateaux also appear in the presence of massless modes, leading to a plateau with a magnetization m whose value depends continuously on the filling n. Here we detail and extend the arguments leading to such doping-dependent magnetization plateaux. First we analyze the low-lying excitations using Abelian bosonization. We compute the susceptibility and show that due to the constraint of fixed n, it vanishes at low temperatures (thus leading to a magnetization plateau) even in the presence of one massless mode. Next we study correlation functions and show that one component of the superconducting order parameter develops quasi-long-range order on a doping-dependent magnetization plateau. We then use perturbation theory in the on-site repulsion U to compute the width of these plateaux up to first order in U. Finally, we compute groundstate phase diagrams and correlation functions by Lanczos diagonalization of finite clusters, confirming the presence of doping-dependent plateaux and their special properties

Performance of the first prototype of the CALICE scintillator strip electromagnetic calorimeter

A first prototype of a scintillator strip-based electromagnetic calorimeter was built, consisting of 26 layers of tungsten absorber plates interleaved with planes of 45x10x3 mm3 plastic scintillator strips. Data were collected using a positron test beam at DESY with momenta between 1 and 6 GeV/c. The prototype's performance is presented in terms of the linearity and resolution of the energy measurement. These results represent an important milestone in the development of highly granular calorimeters using scintillator strip technology. This technology is being developed for a future linear collider experiment, aiming at the precise measurement of jet energies using particle flow techniques

Unity in defence: honeybee workers exhibit conserved molecular responses to diverse pathogens

This is the final version of the article. Available from the publisher via the DOI in this record.Background: Organisms typically face infection by diverse pathogens, and hosts are thought to have developed specific responses to each type of pathogen they encounter. The advent of transcriptomics now makes it possible to test this hypothesis and compare host gene expression responses to multiple pathogens at a genome-wide scale. Here, we performed a meta-analysis of multiple published and new transcriptomes using a newly developed bioinformatics approach that filters genes based on their expression profile across datasets. Thereby, we identified common and unique molecular responses of a model host species, the honey bee (Apis mellifera), to its major pathogens and parasites: the Microsporidia Nosema apis and Nosema ceranae, RNA viruses, and the ectoparasitic mite Varroa destructor, which transmits viruses. Results: We identified a common suite of genes and conserved molecular pathways that respond to all investigated pathogens, a result that suggests a commonality in response mechanisms to diverse pathogens. We found that genes differentially expressed after infection exhibit a higher evolutionary rate than non-differentially expressed genes. Using our new bioinformatics approach, we unveiled additional pathogen-specific responses of honey bees; we found that apoptosis appeared to be an important response following microsporidian infection, while genes from the immune signalling pathways, Toll and Imd, were differentially expressed after Varroa/virus infection. Finally, we applied our bioinformatics approach and generated a gene co-expression network to identify highly connected (hub) genes that may represent important mediators and regulators of anti-pathogen responses. Conclusions: Our meta-analysis generated a comprehensive overview of the host metabolic and other biological processes that mediate interactions between insects and their pathogens. We identified key host genes and pathways that respond to phylogenetically diverse pathogens, representing an important source for future functional studies as well as offering new routes to identify or generate pathogen resilient honey bee stocks. The statistical and bioinformatics approaches that were developed for this study are broadly applicable to synthesize information across transcriptomic datasets. These approaches will likely have utility in addressing a variety of biological questions.This article is a joint effort of the working group TRANSBEE and an outcome of two workshops kindly supported by sDiv, the Synthesis Centre for Biodiversity Sciences within the German Centre for Integrative Biodiversity Research (iDiv) Halle-Jena-Leipzig, funded by the German Science Foundation (FZT 118). New datasets were performed thanks to the Insect Pollinators Initiative (IPI grant BB/I000100/1 and BB/I000151/1), with participation of the UK-USA exchange funded by the BBSRC BB/I025220/1 (datasets #4, 11 and 14). The IPI is funded jointly by the Biotechnology and Biological Sciences Research Council, the Department for Environment, Food and Rural Affairs, the Natural Environment Research Council, the Scottish Government and the Wellcome Trust, under the Living with Environmental Change Partnershi

The Application of DNA Barcodes for the Identification of Marine Crustaceans from the North Sea and Adjacent Regions

During the last years DNA barcoding has become a popular method of choice for molecular specimen identification. Here we present a comprehensive DNA barcode library of various crustacean taxa found in the North Sea, one of the most extensively studied marine regions of the world. Our data set includes 1,332 barcodes covering 205 species, including taxa of the Amphipoda, Copepoda, Decapoda, Isopoda, Thecostraca, and others. This dataset represents the most extensive DNA barcode library of the Crustacea in terms of species number to date. By using the Barcode of Life Data Systems (BOLD), unique BINs were identified for 198 (96.6%) of the analyzed species. Six species were characterized by two BINs (2.9%), and three BINs were found for the amphipod species Gammarus salinus Spooner, 1947 (0.4%). Intraspecific distances with values higher than 2.2% were revealed for 13 species (6.3%). Exceptionally high distances of up to 14.87% between two distinct but monophyletic clusters were found for the parasitic copepod Caligus elongatus Nordmann, 1832, supporting the results of previous studies that indicated the existence of an overlooked sea louse species. In contrast to these high distances, haplotype-sharing was observed for two decapod spider crab species, Macropodia parva Van Noort & Adema, 1985 and Macropodia rostrata (Linnaeus, 1761), underlining the need for a taxonomic revision of both species. Summarizing the results, our study confirms the application of DNA barcodes as highly effective identification system for the analyzed marine crustaceans of the North Sea and represents an important milestone for modern biodiversity assessment studies using barcode sequence

The repertoire of ICE in prokaryotes underscores the unity, diversity, and ubiquity of conjugation

Horizontal gene transfer shapes the genomes of prokaryotes by allowing rapid acquisition of novel adaptive functions. Conjugation allows the broadest range and the highest gene transfer input per transfer event. While conjugative plasmids have been studied for decades, the number and diversity of integrative conjugative elements (ICE) in prokaryotes remained unknown. We defined a large set of protein profiles of the conjugation machinery to scan over 1,000 genomes of prokaryotes. We found 682 putative conjugative systems among all major phylogenetic clades and showed that ICEs are the most abundant conjugative elements in prokaryotes. Nearly half of the genomes contain a type IV secretion system (T4SS), with larger genomes encoding more conjugative systems. Surprisingly, almost half of the chromosomal T4SS lack co-localized relaxases and, consequently, might be devoted to protein transport instead of conjugation. This class of elements is preponderant among small genomes, is less commonly associated with integrases, and is rarer in plasmids. ICEs and conjugative plasmids in proteobacteria have different preferences for each type of T4SS, but all types exist in both chromosomes and plasmids. Mobilizable elements outnumber self-conjugative elements in both ICEs and plasmids, which suggests an extensive use of T4SS in trans. Our evolutionary analysis indicates that switch of plasmids to and from ICEs were frequent and that extant elements began to differentiate only relatively recently. According to the present results, ICEs are the most abundant conjugative elements in practically all prokaryotic clades and might be far more frequently domesticated into non-conjugative protein transport systems than previously thought. While conjugative plasmids and ICEs have different means of genomic stabilization, their mechanisms of mobility by conjugation show strikingly conserved patterns, arguing for a unitary view of conjugation in shaping the genomes of prokaryotes by horizontal gene transfer