Anomalous temperature dependence of the band-gap in Black Phosphorus

Black Phosphorus (BP) has gained renewed attention due to its singular anisotropic electronic and optical properties that might be exploited for a wide range of technological applications. In this respect, the thermal properties are particularly important both to predict its room temperature operation and to determine its thermoelectric potential. From this point of view, one of the most spectacular and poorly understood phenomena is, indeed, the BP temperature-induced band-gap opening: when temperature is increased the fundamental band-gap increases instead of decreasing. This anomalous thermal dependence has also been observed, recently, in its monolayer counterpart. In this work, based on \textit{ab-initio} calculations, we present an explanation for this long known, and yet not fully explained, effect. We show that it arises from a combination of harmonic and lattice thermal expansion contributions, which are, in fact, highly interwined. We clearly narrow down the mechanisms that cause this gap opening by identifying the peculiar atomic vibrations that drive the anomaly. The final picture we give explains both the BP anomalous band-gap opening and the frequency increase with increasing volume (tension effect).Comment: Published in Nano Letter

General CMB and Primordial Bispectrum Estimation I: Mode Expansion, Map-Making and Measures of f_NL

We present a detailed implementation of two bispectrum estimation methods which can be applied to general non-separable primordial and CMB bispectra. The method exploits bispectrum mode decompositions on the domain of allowed wavenumber or multipole values. Concrete mode examples constructed from symmetrised tetrahedral polynomials are given, demonstrating rapid convergence for known bispectra. We use these modes to generate simulated CMB maps of high resolution (l > 2000) given an arbitrary primordial power spectrum and bispectrum or an arbitrary late-time CMB angular power spectrum and bispectrum. By extracting coefficients for the same separable basis functions from an observational map, we are able to present an efficient and general f_NL estimator for a given theoretical model. The estimator has two versions comparing theoretical and observed coefficients at either primordial or late times, thus encompassing a wider range of models, including secondary anisotropies, lensing and cosmic strings. We provide examples and validation of both f_NL estimation methods by direct comparison with simulations in a WMAP-realistic context. In addition, we show how the full bispectrum can be extracted from observational maps using these mode expansions, irrespective of the theoretical model under study. We also propose a universal definition of the bispectrum parameter F_NL for more consistent comparison between theoretical models. We obtain WMAP5 estimates of f_NL for the equilateral model from both our primordial and late-time estimators which are consistent with each other, as well as with results already published in the literature. These general bispectrum estimation methods should prove useful for the analysis of nonGaussianity in the Planck satellite data, as well as in other contexts.Comment: 41 pages, 17 figure

k-deformed Poincare algebras and quantum Clifford-Hopf algebras

The Minkowski spacetime quantum Clifford algebra structure associated with the conformal group and the Clifford-Hopf alternative k-deformed quantum Poincare algebra is investigated in the Atiyah-Bott-Shapiro mod 8 theorem context. The resulting algebra is equivalent to the deformed anti-de Sitter algebra U_q(so(3,2)), when the associated Clifford-Hopf algebra is taken into account, together with the associated quantum Clifford algebra and a (not braided) deformation of the periodicity Atiyah-Bott-Shapiro theorem.Comment: 10 pages, RevTeX, one Section and references added, improved content

Evaluating evolutionary algorithms and differential evolution for the online optimization of fermentation processes

Although important contributions have been made in recent years within the field of bioprocess model development and validation, in many cases the utility of even relatively good models for process optimization with current state-of-the-art algorithms (mostly offline approaches) is quite low. The main cause for this is that open-loop fermentations do not compensate for the differences observed between model predictions and real variables, whose consequences can lead to quite undesirable consequences. In this work, the performance of two different algorithms belonging to the main groups of Evolutionary Algorithms (EA) and Differential Evolution (DE) is compared in the task of online optimisation of fed-batch fermentation processes. The proposed approach enables to obtain results close to the ones predicted initially by the mathematical models of the process, deals well with the noise in state variables and exhibits properties of graceful degradation. When comparing the optimization algorithms, the DE seems the best alternative, but its superiority seems to decrease when noisier settings are considered.Fundo Europeu de Desenvolvimento Regional (FEDER)Fundação para a Ciência e a Tecnologia (FCT

First-principles calculation of hot carriers in black phosphorus

ABSTRACT Black Phosphorus (BP), a layered semiconductor, has atracted enormous attention due to its singular anisotropic electronic, optical and thickness-dependent direct bandgap properties. As a consequence, BP has been envisioned as a promising material for several technological applications including photonics electronics and optolectronics. Nonetheless, most of the materials that integrate these devices undergo scattering and decay processes that are governed by quantum mechanical effects. From this point of view, the correct understanding and prediction of hot carriers dynamics in prospective materials as BP is crucial for its succesfull integration in future technology. In this work, based on ab initio calculations, we study the carrier relaxation rates in BP. Thus, the electron-electron and electron-phonon scattering contributions are investigated. Our results suggest that for the near-infrared and visible light spectrum [1.5 to 3.5 eV], the carriers in BP follow an ultrafast dynamics with relaxation times of the order of few to tens of femtoseconds while for the far-infrared range the relaxation times is of the order of hundreds of femtoseconds. Our reults are consistent with previous studies of pump-probe measurements on carrier dynamics

A Markov model for inferring flows in directed contact networks

Directed contact networks (DCNs) are a particularly flexible and convenient class of temporal networks, useful for modeling and analyzing the transfer of discrete quantities in communications, transportation, epidemiology, etc. Transfers modeled by contacts typically underlie flows that associate multiple contacts based on their spatiotemporal relationships. To infer these flows, we introduce a simple inhomogeneous Markov model associated to a DCN and show how it can be effectively used for data reduction and anomaly detection through an example of kernel-level information transfers within a computer.Comment: 12 page

Evaluating simulated annealing algorithms in the optimization of bacterial strains

In this work, a Simulated Annealing (SA) algorithm is proposed for a Metabolic Engineering task: the optimization of the set of gene deletions to apply to a microbial strain to achieve a desired production goal. Each mutant strain is evaluated by simulating its phenotype using the Flux-Balance Analysis approach, under the premise that microorganisms have maximized their growth along natural evolution. A set based representation is used in the SA to encode variable sized solutions, enabling the automatic discovery of the ideal number of gene deletions. The approach was compared to the use of Evolutionary Algorithms (EAs) to solve the same task. Two case studies are presented considering the production of succinic and lactic acid as the target, with the bacterium E. coli. The variable sized SA seems to be the best alternative, outperforming the EAs, showing a fast convergence and low variability among the several runs and also enabing the automatic discovery of the ideal number of knockouts.FEDER.Portuguese Foundation for Science and Technology (FCT) - POSC/EIA/59899/2004