Symmetry-induced interference effects in metalloporphyrin wires

Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and transport properties of a series of metalloporphyrin molecules sandwiched by gold electrodes using a combination of density functional theory and scattering theory. The impact of strong correlations at the central metallic atom is gauged by comparing our results obtained using conventional DFT and DFT+U approaches. The zero bias transport properties may or may not show spin-filtering behavior, depending on the nature of the d state closest to the Fermi energy. The type of d state depends on the metallic atom and gives rise to interference effects that produce different Fano features. The inclusion of the U term opens a gap between the d states and changes qualitatively the conductance and spin-filtering behavior in some of the molecules. We explain the origin of the quantum interference effects found as due to the symmetry-dependent coupling between the d states and other molecular orbitals and propose the use of these systems as nanoscale chemical sensors. We also demonstrate that an adequate treatment of strong correlations is really necessary to correctly describe the transport properties of metalloporphyrins and similar molecular magnets

Charge Kondo anomalies in PbTe doped with Tl impurities

We investigate the properties of PbTe doped with a small concentration $x$ of Tl impurities acting as acceptors and described by Anderson impurities with negative onsite correlation energy. We use the numerical renormalization group method to show that the resulting charge Kondo effect naturally accounts for the unusual low temperature and doping dependence of normal state properties, including the self-compensation effect in the carrier density and the non-magnetic Kondo anomaly in the resistivity. These are found to be in good qualitative agreement with experiment. Our results for the Tl s-electron spectral function provide a new interpretation of point contact data.Comment: 5 pages, 3 figures; published versio

Accurate screened exchange band structures for transition metal monoxides MnO, FeO, CoO and NiO

We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA. Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods. We compare our results with available experimental data and show that our calculations yield accurate predictions for the fundamental band gaps and valence bands of FeO, CoO and NiO. For MnO, the band gaps are underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.Comment: 9 pages, 3 figures, 3 table

Self-stabilizing algorithms for Connected Vertex Cover and Clique decomposition problems

In many wireless networks, there is no fixed physical backbone nor centralized network management. The nodes of such a network have to self-organize in order to maintain a virtual backbone used to route messages. Moreover, any node of the network can be a priori at the origin of a malicious attack. Thus, in one hand the backbone must be fault-tolerant and in other hand it can be useful to monitor all network communications to identify an attack as soon as possible. We are interested in the minimum \emph{Connected Vertex Cover} problem, a generalization of the classical minimum Vertex Cover problem, which allows to obtain a connected backbone. Recently, Delbot et al.~\cite{DelbotLP13} proposed a new centralized algorithm with a constant approximation ratio of $2$ for this problem. In this paper, we propose a distributed and self-stabilizing version of their algorithm with the same approximation guarantee. To the best knowledge of the authors, it is the first distributed and fault-tolerant algorithm for this problem. The approach followed to solve the considered problem is based on the construction of a connected minimal clique partition. Therefore, we also design the first distributed self-stabilizing algorithm for this problem, which is of independent interest

Lattice Dynamics and Specific Heat of α\alpha - GeTe: a theoretical and experimental study

We extend recent \textit{ab initio} calculations of the electronic band structure and the phonon dispersion relations of rhombohedral GeTe to calculations of the density of phonon states and the temperature dependent specific heat. The results are compared with measurements of the specific heat. It is discovered that the specific heat depends on hole concentration, not only in the very low temperature region (Sommerfeld term) but also at the maximum of $C_p/T^3$ (around 16 K). To explain this phenomenon, we have performed \textit{ab initio} lattice dynamical calculations for GeTe rendered metallic through the presence of a heavy hole concentration ($p$ $\sim$ 2$\times$ 10$^{21}$ cm$^{-3}$). They account for the increase observed in the maximum of $C_p/T^3$.Comment: 8 pages, 7 figures, ref. 19 correcte

The Protein Ontology: a structured representation of protein forms and complexes

The Protein Ontology (PRO) provides a formal, logically-based classification of specific protein classes including structured representations of protein isoforms, variants and modified forms. Initially focused on proteins found in human, mouse and Escherichia coli, PRO now includes representations of protein complexes. The PRO Consortium works in concert with the developers of other biomedical ontologies and protein knowledge bases to provide the ability to formally organize and integrate representations of precise protein forms so as to enhance accessibility to results of protein research. PRO (http://pir.georgetown.edu/pro) is part of the Open Biomedical Ontology Foundry

Enhanced superconducting pairing interaction in indium-doped tin telluride

The ferroelectric degenerate semiconductor Sn$_{1-\delta}$Te exhibits superconductivity with critical temperatures, $T_c$, of up to 0.3 K for hole densities of order 10$^{21}$ cm$^{-3}$. When doped on the tin site with greater than $x_c$ $= 1.7(3)$ indium atoms, however, superconductivity is observed up to 2 K, though the carrier density does not change significantly. We present specific heat data showing that a stronger pairing interaction is present for $x > x_c$ than for $x < x_c$. By examining the effect of In dopant atoms on both $T_c$ and the temperature of the ferroelectric structural phase transition, $T_{SPT}$, we show that phonon modes related to this transition are not responsible for this $T_c$ enhancement, and discuss a plausible candidate based on the unique properties of the indium impurities.Comment: 7 page

ТЕРМОЭЛЕКТРИЧЕСКИЕ СВОЙСТВА МАТЕРИАЛА НА ОСНОВЕ (Bi,Sb)2Te3, ПОЛУЧЕННОГО МЕТОДОМ ИСКРОВОГО ПЛАЗМЕННОГО СПЕКАНИЯ

Thermoelectric properties of (Bi,Sb)2Te3 nanostructured bulk material as a function of composition and spark plasma sintering temperature were investigated. The Bi0,4Sb1,6Te3 alloys at sintering temperature 450—500 °C with ZT=1,25—1,28 figure of merit was fabricated. Thermoelectric properties ad a function ofsintering temperature above 400 °C correlate with fine structure change. It was found that point structure defects introduce essential contribution to the formation of nanostructured material thermoelectric properties.Исследована зависимость термоэлектрических свойств наноструктурированного объемногоматериала (Bi,Sb)2Te3 от состава и температуры SPS−спекания ТSPS. Обнаружено, что твердыйраствор Bi0,4Sb1,6Te3, спеченный при температуре 450—500 °С, имеет термоэлектрическуюэффективность ZT = 1,25÷1,28. Зависимость термоэлектрических свойств от температурыспекания ТSPS выше 400 °С коррелирует с изменением тонкой структуры материала, котороеопределяется перераспределением донорных точечныхдефектов вакансионного типа впроцессе повторной рекристаллизации. Установлено, что точечные структурные дефекты вносятсущественный вклад в формирование термоэлектрическихсвойств наноструктурированногоматериала

CТРУКТУРА ОБЪЕМНОГО ТЕРМОЭЛЕКТРИЧЕСКОГО МАТЕРИАЛА НА ОСНОВЕ (Bi,Sb)2Te3, ПОЛУЧЕННОГО МЕТОДОМ ИСКРОВОГО ПЛАЗМЕННОГО СПЕКАНИЯ

Bulk nanostructured BixSb1−xTe3 based material was fabricated with spark plasma sintering (SPS) method. The starting powders with a particle size of 10—12 nm were prepared by ball milling. The regularity of fine structure changes as a function of sintering temperature in the 250—550 °C range was investigated by X−raydiffractometry, scanning and transmission electron microscopy (TEM, HRTEM). For the first time coherent dispersion areas (CDA) size was found not to increase monotonously with sintering temperature, and at temperatures of above 400 °C the CDA size decreased as a result of repeated recrystallization. Apparently,the structural changes are associated with a redistribution of intrinsic vacancy type structural defects during sintering.Исследованы образцы объемного наноструктурированного материала на основе твердого раствора BixSb1−xTe3, полученного методом искрового плазменного спекания. Исходные порошки с размером частиц 10—12 нм изготовлены помолом в шаровой мельнице. С помощью методов рентгеновской дифрактометрии, растровой и просвечивающей (в том числе высокого разрешения) электронной микроскопии изучены закономерности изменения тонкой структуры в зависимости от температуры спекания в интервале 250—550 °С. Впервые установлено, что размеры областей когерентного рассеяния не возрастают монотонно с ростом температуры спекания, а при температуре выше 400 °С происходит их измельчение в результате процесса повторной рекристаллизации. Наиболее вероятно, что изменения структуры связаны с перераспределением собственных структурных дефектов вакансионного типа в процессе спекания образцов