Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides.

It has been recently shown that monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase exhibit relatively large orbital Hall conductivity plateaus within their energy band gaps, where their spin Hall conductivities vanish [Canonico et al., Phys. Rev. B 101, 161409 (2020)PRBMDO2469-995010.1103/PhysRevB.101.161409; Bhowal and Satpathy, Phys. Rev. B 102, 035409 (2020)PRBMDO2469-995010.1103/PhysRevB.102.035409]. However, since the valley Hall effect (VHE) in these systems also generates a transverse flow of orbital angular momentum, it becomes experimentally challenging to distinguish between the two effects in these materials. The VHE requires inversion symmetry breaking to occur, which takes place in the TMD monolayers but not in the bilayers. We show that a bilayer of 2H-MoS_{2} is an orbital Hall insulator that exhibits a sizeable orbital Hall effect in the absence of both spin and valley Hall effects. This phase can be characterized by an orbital Chern number that assumes the value C_{L}=2 for the 2H-MoS_{2} bilayer and C_{L}=1 for the monolayer, confirming the topological nature of these orbital-Hall insulator systems. Our results are based on density functional theory and low-energy effective model calculations and strongly suggest that bilayers of TMDs are highly suitable platforms for direct observation of the orbital Hall insulating phase in two-dimensional materials. Implications of our findings for attempts to observe the VHE in TMD bilayers are also discussed.

Topologically driven linear magnetoresistance in helimagnetic FeP.

The helimagnet FeP is part of a family of binary pnictide materials with the MnP-type structure, which share a nonsymmorphic crystal symmetry that preserves generic band structure characteristics through changes in elemental composition. It shows many similarities, including in its magnetic order, to isostructural CrAs and MnP, two compounds that are driven to superconductivity under applied pressure. Here we present a series of high magnetic field experiments on high-quality single crystals of FeP, showing that the resistance not only increases without saturation by up to several hundred times its zero-field value by 35 T, but that it also exhibits an anomalously linear field dependence over the entire range when the field is aligned precisely along the crystallographic c-axis. A close comparison of quantum oscillation frequencies to electronic structure calculations links this orientation to a semi-Dirac point in the band structure, which disperses linearly in a single direction in the plane perpendicular to field, a symmetry-protected feature of this entire material family. We show that the two striking features of magnetoresistance-large amplitude and linear field dependence-arise separately in this system, with the latter likely due to a combination of ordered magnetism and topological band structure.

Quantifying the lagged Poincaré plot geometry of ultrashort heart rate variability series: automatic recognition of odor hedonic tone.

The application of Poincaré plot analysis to characterize inter-beat interval dynamics has been successfully proposed in the scientific literature for the assessment of humans' physiological states and related aberrations. In this study, we proposed novel descriptors to trace the evolution of Poincaré plot shape over the lags. Their reliability in ultra-short cardiovascular series analysis was validated on synthetic inter-beat series generated through a physiologically plausible integral pulse frequency modulation model. Furthermore, we used the proposed approach for the investigation of the direct relationship between autonomic nervous system (ANS) dynamics and hedonic olfactory elicitation, in a group of 30 healthy subjects. Participants with a similar olfactory threshold were selected, and were asked to score 5-s stimuli in terms of arousal and valence levels according to the Russell's circumflex model of affect. Their ANS response was investigated in 35-s windows after the elicitation. Experimental results showed a gender-specific, high discriminant power of the proposed approach, discerning between pleasant and unpleasant odorants with an accuracy of 83.33% and 73.33% for men and for women, respectively. Graphical Abstract Olfaction plays a crucial role in our life and is strictly related to the Autonomic Nervous System (ANS) activity, which can be monitored studying Heart Rate Variability. We used the Lagged Poincare Plot approach to recognize gender-specific ANS response in 35-second windows after the elicitation through pleasant/unpleasant odorants.

The Complexity of Dreams: a Multiscale Entropy Study on Cardiovascular Variability Series.

Uncovering the physiological correlates of dreams is one of the most ambitious aim of multidisciplinary neuroscientific research. Here we investigated Autonomic Nervous System (ANS) dynamics associated with a dream recall, with a particular focus on the complexity assessment on cardiovascular control. We recorded electrocardiogram and arterial blood pressure signals from eight healthy subjects during rapid-eye-movement sleep before awakenings. Recordings were then split into two groups: the ones with a dream experience, and the ones without recall of dream experiences. The randomness of cardiovascular variability series was assessed through Sample Entropy metrics, which did not show any statistical difference between groups. On the other hand, a multiscale complexity analysis based on Distribution Entropy and Fuzzy Entropy revealed that a higher cardiovascular complexity is associated with a dreaming experience.

Cardiovascular assessment of supportive doctor-patient communication using multi-scale and multi-lag analysis of heartbeat dynamics.

Emphatic doctor-patient communication has been associated with improved psycho-physiological well-being involving cardiovascular and neuroendocrine responses. Nevertheless, a comprehensive assessment of heartbeat linear and nonlinear dynamics throughout the communication of a life-threatening disease has not been performed yet. To this extent, we studied linear heartbeat dynamics through the extraction of time-frequency domain measurements, as well as heartbeat nonlinear and complex dynamics through novel approaches to compute multi-scale and multi-lag series analyses: namely, the multi-scale distribution entropy and lagged Poincaré plot symbolic analysis. Heart rate variability series were recorded from 54 healthy female subjects who were blind to the aim of the experiment. Participants were randomly assigned into two groups: 27 subjects watched a video where an oncologist discloses the diagnosis of a cancer metastasis to a patient, whereas the remaining 27 watched the same video including four additional supportive comments by the clinician. Considering differences between the beginning and the end of each communication video, results from non-parametric Wilcoxon tests demonstrated that, at a group level, significant differences occurred in heartbeat linear and nonlinear dynamics, with lower complexity during nonsupportive communication. Furthermore, a support vector machine algorithm, validated using a leave-one-subject-out procedure, was able to discern the supportive experience at a single-subject level with an accuracy of 83.33% when nonlinear features were considered, dropping to 51.85% when using standard HRV features only. In conclusion, heartbeat nonlinear and complex dynamics can be a viable tool for the psycho-physiological evaluation of supportive doctor-patient communication. Graphical Abstract Scheme of the three main stages of the study: signal acquisition during doctor-patient communication, ECG signal processing and pattern recognition results.

A New Sympathovagal Balance Index from Electrodermal Activity and Instantaneous Vagal Dynamics: A Preliminary Cold Pressor Study.

Sympathovagal balance, an autonomic index resulting from the sympathetic and parasympathetic influences on cardiovascular control, has been extensively used in the research practice. The current assessment is based on analyzing Heart Rate Variability (HRV) series in the frequency domain by regarding the ratio between the low and high frequency components (LF/HF). Nevertheless, LF and HF powers are known to be both influenced by vagal activity which strongly bias the accuracy of this method. To this extent, in this study we combine time-varying estimates from electrodermal activity (EDA) and HRV to propose a novel index of sympathovagal balance. Particularly, sympathetic activity is estimated from the EDA power calculated within the 0.045-0.25Hz bandwidth $(EDA_{Symp})$, whereas parasympathetic dynamics is measured instantaneously through a point-process modeling framework devised for heartbeat dynamics $(HF_{pp})$. We test our new index $SV = EDA_{Symp/HF_{pp}}$ on data gathered from 22 healthy subjects (7 females and 15 males) undergoing a 3 minutes gold standard protocol for sympathetic elicitation as the cold-pressor test (CPT). Results show that the activation of the proposed sympathovagal tone is consistent with CPT elicitation and is associated with a significantly higher statistical discriminant power than the standard LF/HF ratio, also revealing different dynamics between female and male subjects.

A new Modelling Framework to Study Time-Varying Directional Brain-Heart Interactions: Preliminary Evaluations and Perspectives.

We propose a novel modelling framework to study non-stationary, directional brain-heart interplay in a time varying fashion. Considering electroencephalographic (EEG) signals and Heart Rate Variability (HRV) series as inputs, a new multivariate formulation is derived from proper coupling functions linking cortical electrical activity and heartbeat dynamics generation models. These neural-autonomic coupling rules are formalised according to the current knowledge on the central autonomic network and fully parametrised in adaptive coefficients quantifying the information outflow from-brain-to- heart as well as from-heart-to-brain. Such coefficients can be effectively estimated by solving the model inverse problem, and profitably exploited for a novel assessment of brain-heart interactions. Here we show preliminary experimental results gathered from 27 healthy volunteers undergoing significant sympatho-vagal perturbations through cold-pressor test and discuss prospective uses of this novel methodological frame- work. Specifically, we highlight how the directional brain-heart coupling significantly increases during prolonged baroreflex elicitation with specific time delays and throughout specific brain areas, especially including fronto-parietal regions and lateralisation mechanisms in the temporal cortices.

A Multiclass Arousal Recognition using HRV Nonlinear Analysis and Affective Images.

This paper reports on a multiclass arousal recognition system based on autonomic nervous system linear and nonlinear dynamics during affective visual elicitation. We propose a new hybrid method based on Lagged Poincaré Plot (LPP) and symbolic analysis, hereinafter called LPPsymb. This tool uses symbolic analysis to evaluate the irregularity of the trends of Lagged Poincaré Plot (LPP) quantifiers over the lags, and is here applied to investigate complex Heart Rate Variability (HRV) changes during emotion stimuli. In the experimental protocol 22 healthy subjects were elicited through a passive visualization of affective images gathered from the international affective picture system. LPPsymb and standard HRV analysis (defined in time and frequency domains) were applied to HRV series of one minute length. Then, an ad-hoc pattern recognition algorithm based on quadratic discriminant classifier was implemented and validated through a leave-onesubject-out procedure. The best performance of the proposed classification algorithm for recognizing the four classes of arousal was obtained using nine features comprising heartbeat complex dynamics, achieving an accuracy of 71.59%.

A novel Heart Rate Variability analysis using Lagged Poincaré plot: A study on hedonic visual elicitation.

This paper reports on a novel method for the analysis of Heart Rate Variability (HRV) through Lagged Poincaré Plot (LPP) theory. Specifically a hybrid method, LPPsymb, including LPP quantifiers and related symbolic dynamics was proposed. LPP has been applied to investigate the autonomic response to pleasant and unpleasant pictures extracted from the International Affective Picture System (IAPS). IAPS pictures are standardized in terms of level of arousal, i.e. the intensity of the evoked emotion, and valence, i.e. the level of pleasantness/unpleasantness, according to the Circumplex model of Affects (CMA). Twenty-two healthy subjects were enrolled in the experiment, which comprised four sessions with increasing arousal level. Within each session valence increased from positive to negative. An ad-hoc pattern recognition algorithm using a Leave-One-Subject-Out (LOSO) procedure based on a Quadratic Discriminant Classifier (QDC) was implemented. Our pattern recognition system was able to classify pleasant and unpleasant sessions with an accuracy of 71.59%. Therefore, we can suggest the use of the LPPsymb for emotion recognition.

Investigation of Lagged Poincaré Plot reliability in ultra-short synthetic and experimental Heart Rate Variability series.

This study reports on the reliability of Lagged Poincaré Plot (LPP) parameters calculated from ultra-short cardiovascular time series (from 30 to 180 seconds). ity (HRV) signals, whereas a few studies have studied nonlinear approaches. Particularly, methods derived from the phase-space theory, especially the ones employing multi-lag analyses, are usually considered to be inaccurate with a low number of samples. Here we propose a comprehensive study about LPP, using both synthetic and real RR series. Specifically, we considered 109 5-minutes HRV series: 60 synthetic series generated through the Integral Pulse Frequency Modulation (IPFM) model and 49 experimental series acquired from healthy subjects during resting-state. Three parameters have been extracted through the ellipse-fitting method, SD1, SD2 and S, using ten values of lag. All LPP parameters were estimated by averaging estimates gathered from segments of 30, 120 and 180 seconds, and compared with the once from 5-minute series. Results showed Spearman's correlation coefficients higher than 0.9 in both synthetic and real series. In conclusion, SD1 gave promising results in terms of percentage absolute error, when it was extracted from series with a duration less than three minutes.

Characterization of doctor-patient communication using heartbeat nonlinear dynamics: A preliminary study using Lagged Poincaré Plots.

Emphatic doctor-patient communication has been associated with an improved psycho-physiological well-being involving cardiovascular and neuroendocrine responses. Nevertheless, a comprehensive assessment of heartbeat linear and nonlinear/complex dynamics throughout the communication of a life-threatening disease has not been performed yet. To this extent, we here study heart rate variability (HRV) series gathered from 17 subjects while watching a video where an oncologist discloses the diagnosis of a cancer metastasis to a patient. Further 17 subjects watched the same video including additional affective emphatic contents. For the assessment of the two groups, linear heartbeat dynamics was quantified through measures defined in the time and frequency domains, whereas nonlinear/complex dynamics referred to measures of entropy, and combined Lagged Poincare Plots (LPP) and symbolic analyses. Considering differences between the beginning and the end of the video, results from non-parametric statistical tests demonstrated that the group watching emphatic contents showed HRV changes in the LF/HF ratio exclusively. Conversely, the group watching the purely informative video showed changes in vagal activity (i.e., HF power), LF/HF ratio, as well as LPP measures. Additionally, a Support Vector Machine algorithm including HRV nonlinear/complex information was able to automatically discern between groups with an accuracy of 76.47%. We therefore propose the use of heartbeat nonlinear/complex dynamics to objectively assess the empathy level of healthy women.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Structure and dynamics of the planktonic diatom community in the Iguassu River, Paraná State, Brazil / Estrutura e dinâmica da comunidade de Diatomáceas planctônicas do rio Iguaçu, estado do Paraná, Brasil

Abstract The evaluation of abiotic and biotic variables can provide information for understanding the structure and function of lotic systems. To obtain this information, measurements of 15 chemical and physical variables and of phytoplankton were conducted at two sampling stations. The present study aims to evaluate the temporal and spatial variation of planktonic diatoms in terms of abiotic variables and the trophic level of the river water and to select diatom species as descriptors of the physical and chemical conditions of the water upstream (S1) and downstream (S2) of the Iguassu River over an annual cycle. Sampling station S1 was classified as oligotrophic to mesotrophic, and S2 was classified as ultra-oligotrophic to oligotrophic. A total of 98 diatom species distributed among 39 genera was recorded, showing no dominant species but 36 abundant species. Although the differences of chemical and physical variables between S1 and S2 were limited to greater turbulence and turbidity, processes triggered by heavy rainfall exerted a significant influence on community structure, and a temporal change in composition was observed. At the end of the dry period, due to the recovery of nutrients and high transparency, there was an abundance of Cocconeis placentula var. lineata. In the rainy period, with increased turbulence and turbidity processes resulting from higher rainfall, there was an abundance of Aulacoseira granulata var. granulata.

Resumo A avaliação das variáveis abióticas e bióticas pode prover informações para o entendimento da estrutura e do funcionamento dos sistemas lóticos. No intuito de obter tais informações, quinze variáveis físicas e químicas e o fitoplâncton foram analisadas em duas estações de amostragem. O presente trabalho tem como objetivo avaliar a variação temporal e espacial das diatomáceas planctônicas em função das variáveis abióticas e do nível trófico da água do rio, e eleger populações descritoras das condições físicas e químicas da água a montante (S1) e a jusante (S2) das cataratas do rio Iguaçu, ao longo de um ciclo anual. A estação de amostragem S1 foi classificada como oligotrófica à mesotrófica e a S2, de ultraoligotrófica à oligotrófica. Um total de 98 espécies de diatomáceas distribuídas entre 39 gêneros foram registrados, não apresentando espécies dominantes, mas 36 espécies abundantes. Mesmo apresentando diferenças das variáveis químicas e físicas entre S1 e S2, apenas a maior turbulência e turbidez da água, processos desencadeados pela elevada pluviosidade, exerceram papel significativo na estruturação da comunidade, sendo observado mudança temporal na composição. No final do período seco, pela recuperação de nutrientes e pela elevada transparência, observou-se a abundância de Cocconeis placentula var. lineata. No período chuvoso, com maior turbulência e turbidez, processos decorrentes da maior pluviosidade, registrou-se a abundância de Aulacoseira granulata var. granulata.

Structure and dynamics of the planktonic diatom community in the Iguassu River, Paraná State, Brazil.

The evaluation of abiotic and biotic variables can provide information for understanding the structure and function of lotic systems. To obtain this information, measurements of 15 chemical and physical variables and of phytoplankton were conducted at two sampling stations. The present study aims to evaluate the temporal and spatial variation of planktonic diatoms in terms of abiotic variables and the trophic level of the river water and to select diatom species as descriptors of the physical and chemical conditions of the water upstream (S1) and downstream (S2) of the Iguassu River over an annual cycle. Sampling station S1 was classified as oligotrophic to mesotrophic, and S2 was classified as ultra-oligotrophic to oligotrophic. A total of 98 diatom species distributed among 39 genera was recorded, showing no dominant species but 36 abundant species. Although the differences of chemical and physical variables between S1 and S2 were limited to greater turbulence and turbidity, processes triggered by heavy rainfall exerted a significant influence on community structure, and a temporal change in composition was observed. At the end of the dry period, due to the recovery of nutrients and high transparency, there was an abundance of Cocconeis placentula var. lineata. In the rainy period, with increased turbulence and turbidity processes resulting from higher rainfall, there was an abundance of Aulacoseira granulata var. granulata.

Antibiotic prescriptions in the paediatric population in the Lazio Region of Italy: association with children's and physician's characteristics.

BACKGROUND: Estimating prevalence rates for antibacterial use in 0-14 year old children in 2009 in Lazio (Italy). METHODS: Antibiotic prescriptions has been selected as drugs belonging to the J01 main therapeutic of the Anatomical Therapeutic Chemical system. Prevalence data by sex and age were calculated. The proportion of children who underwent 1, 2 or ≥ 3 treatments was calculated. Relation between use of antibiotics and incidence of influenza cases was evaluated. The association of children's and physician's characteristics with prescription was assessed by multi-level Poisson regression model. RESULTS: 45% of children received one antibiotic with a peak in the 1-2 age. Penicillins combinations and beta-lactamase inhibitors were the most frequently prescribed group. Multilevel model highlighted prescription rate decreases with doctor's increasing age, if the doctor is a paediatrician and female. Contrarily, doctors with >900 patients present higher probability to prescribe antibiotics. CONCLUSIONS AND DISCUSSION: The study highlights the variability in antibiotic use and the fact that several children's and primary care doctors' characteristics are associated with antibiotic prescription. Paper findings appear to be coherent with other Italian studies but prevalence rate is definitively higher comparing to other countries.

Strain sensitivity and superconducting properties of Nb3Sn from first principles calculations.

Using calculations from first principles based on density-functional theory we have studied the strain sensitivity of the A15 superconductor Nb3Sn. The Nb3Sn lattice cell was deformed in the same way as observed experimentally on multifilamentary, technological wires subject to loads applied along their axes. The phonon dispersion curves and electronic band structures along different high-symmetry directions in the Brillouin zone were calculated, at different levels of applied strain, ε, on both the compressive and the tensile side. Starting from the calculated averaged phonon frequencies and electron-phonon coupling, the superconducting characteristic critical temperature of the material, T(c), has been calculated by means of the Allen-Dynes modification of the McMillan formula. As a result, the characteristic bell-shaped T(c) versus ε curve, with a maximum at zero intrinsic strain, and with a slight asymmetry between the tensile and compressive sides, has been obtained. These first-principle calculations thus show that the strain sensitivity of Nb3Sn has a microscopic and intrinsic origin, originating from shifts in the Nb3Sn critical surface. In addition, our computations show that variations of the superconducting properties of this compound are correlated to stress-induced changes in both the phononic and electronic properties. Finally, the strain function describing the strain sensitivity of Nb3Sn has been extracted from the computed T(c)(ε) curve, and compared to experimental data from multifilamentary, composite wires. Both curves show the expected bell-shaped behavior, but the strain sensitivity of the wire is enhanced with respect to the theoretical predictions for bulk, perfectly binary and stoichiometric Nb3Sn. An understanding of the origin of this difference might open potential pathways towards improvement of the strain tolerance in such systems.

Polarization effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based polymers.

Using first-principles calculations, the phase diagrams of polyvinylidene fluoride (PVDF) and its copolymers under an applied electric field are studied and phase transitions between their nonpolar alpha and polar beta phases are discussed. The results show that the degree of copolymerization is a crucial parameter controlling the structural phase transition. In particular, for tetrafluoroethylene (TeFE) concentration above 12%, PVDF-TeFE is stabilized in the beta phase, whereas the alpha phase is stable for lower concentrations. As larger electric fields are applied, domains with smaller concentrations (< or = 12%) undergo a transition from the alpha to the beta phase until a breakdown field of approximately 600 MV m(-1) is reached. These structural phase transitions can be exploited for efficient storage of electrical energy.

Band engineering and magnetic doping of epitaxial graphene on SiC (0001).

Using calculations from first principles we show how specific interface modifications can lead to a fine-tuning of the doping and band alignment in epitaxial graphene on SiC. Upon different choices of dopants, we demonstrate that one can achieve a variation of the valence band offset between the graphene Dirac point and the valence band edge of SiC up to 1.5 eV. Finally, via appropriate magnetic doping one can induce a half-metallic behavior in the first graphene monolayer. These results clearly establish the potential for graphene utilization in innovative electronic and spintronic devices.

Thermoelectric properties of graphene nanoribbons, junctions and superlattices.

Using model interaction Hamiltonians for both electrons and phonons and Green's function formalism for ballistic transport, we have studied the thermal conductance and the thermoelectric properties of graphene nanoribbons (GNR), GNR junctions and periodic superlattices. Among our findings we have established the role that interfaces play in determining the thermoelectric response of GNR systems both across single junctions and in periodic superlattices. In general, increasing the number of interfaces in a single GNR system increases the peak ZT values that are thus maximized in a periodic superlattice. Moreover, we proved that the thermoelectric behavior is largely controlled by the width of the narrower component of the junction. Finally, we have demonstrated that chevron-type GNRs recently synthesized should display superior thermoelectric properties.