bluuebunny/crossref_metadata_2025 huggingface dataset:
Implementation of the ecological principle of organic farming in the forest-steppe zone of the Middle Volga region
Authors: Bakaeva Natalya P. , Saltykova Olga L. , Zaprometova Larisa V. , Prikazchikov Maksim S.
Published: June 2023

The researches of cultivation of winter wheat with application of the biologically active substance potassium humate and nitrogen fertilizers of different concentrations N20 and N40 and their interaction N20+GK and N40+GK showed that potassium humate, without being a mineral fertilizer, increased the crop capacity, nitrogen content in grain, mass proportion of grain protein, nitrogen content in grain protein, Grain nutrition and quantity of gluten were the same as nitrogen fertilizers in concentrations of N20 and N40, and had comparable values for grain protein mass fraction, nitrogen removal with grain protein, grain nutrition and quantity of gluten; it also showed decrease for yield and nitrogen removal with grain of the crop up to 12% under simultaneous action of N20+GK and N40+GK. The application of potassium humate is ecologically and economically profitable from all the presented options, moreover the value of the crop yield is comparable with the applied nitrogen fertilizers in the concentrations of N20 and N40. In view of economic component of agricultural production in conditions of forest-steppe zone of Middle Volga region at the present time intensive system of agriculture with elements of biologization is possible.
Competition and integration in the search for a new paradigm for maintaining biodiversity and ecosystem stability
Authors: Rasin Alexander S. , Mosolov Alexander A. , Razina Ylyana A.
Published: June 2023

Modern researchers in the humanities and natural sciences hold different and sometimes opposite views on the status of natural objects. The anthropocentric point of view prevails, considering man as the center of the universe and the goal of nature, which originates in the traditions of the Renaissance and the Christian Middle Ages about the transcendence of man and domination over nature. In modern versions of anthropocentrism, human needs and interests have an independent value, and people are regarded as exceptional beings with reason and morality. However, anthropocentrism is negatively perceived in many environmental and ethical discussions, as it has led to an ecological crisis, attributing instrumental value to nature. The biocentric approach, which gives moral status to all living beings, is becoming increasingly common in environmental ethics, and it is based on the principle of "reverence for life". With this approach, nature becomes a goal, not just a means, and all living organisms are considered the highest value. The ecocentric approach recognizes the moral status of ecosystems as a whole, denying the privileged status of people and emphasizing the responsibility of people for a responsible and careful attitude to the world around them.
State of marine biota in the water area of the Muchke Bay’s Coal Terminal of the Tatar Strait
Authors: Fedorets Yulia , Elovskaya Olesya , Istomina Aleksandra , Kulbachnyi Sergey , Kulbachnaya Anna , Chelomin Viktor , Vasilyeva Larisa
Published: June 2023

An analysis of the species composition of phytoplankton and ichthyoplankton was carried out for the first time in the port water area of the Muchke Bay (Tatar Strait) in autumn. The species composition, distribution features and structure of macrozoobenthos were considered. Phytoplankton density is evenly distributed in the study area. The density of diatoms reached 97 % of the total phytoplankton density, and the biomass was 99 %. The microalgae Sceletonema costatum (Greville) Cleve, 1873 and Cylindrotheca closterium (Ehrenberg) Reimann & J.C.Lewin, 1964, species that live in polluted waters, were discovered. The development of phytoplankton in the autumn period was active, but the peak of flowering was not observed. Ichthyoplankton in October 2017 is represented by live eggs of Limanda sakhalinensis (Schmidt, 1904) (8 ind./m3), in September 2018 - by the larvae of Hexagrammos stelleri Tilesius, 1810 (0.003-0.056 ind./m3) and H. octogrammus (Pallas, 1814) (0.01-0.077 ind./m3). Up to 85 representatives of macrozoobenthos were registered from the research area, including 40 species of Polychaeta, 19 ones of Crustacea, 16 species of Mollusca, 5 ones of Echinodermata and 5 species of other fauna groups. After dredging, a decrease in the species diversity of phytoplankton, ichthyoplankton and macrozoobenthos was found in the samples.
Social Media Management Strategies and User Engagement Behavior of Japanese Beauty Brands
Authors: Jung Chang Wen
Published: June 2023

Facebook is currently the fastest-growing social networking website with the largest user base. In addition to being a communication tool, it is a source of information for users. Facebook’s large user base attracts many enterprises seeking to understand and connect with their target customers. They set up Facebook accounts to promote their products and engage in direct communication with users through posts, comments, and messages. Facebook introduced the “Like” button in 2009, which allows users to express their approval and appreciation instantly. Such convenient interactive features of social media websites allows enterprises to collect feedback from users to formulate future marketing strategies.This study uses a quantitative method to explore the key factors that influence social media users’ feedback on posts. Social media posts of three Japanese beauty brands were categorized based on six key factors, while the ratios of likes given by users was examined as feedback, so as to measure the impact of the key factors on the brand’s attractiveness to customers. The findings of this study will help beauty brands create more effective social media marketing strategies.
A Hybrid CRNN Model for Multi-Class Violence Detection in Text and Video
Authors: Ghadekar Premanand , Agrawal Kunjal , Bhosale Adwait , Gadi Tejas , Deore Dhananjay , Qazi Rehanuddin
Published: June 2023

Gender-based violence is a critical issue that not only poses a threat to physical safety but also has significant impacts on mental health. Shockingly, up to 1 billion children aged 2-17 years are estimated to have experienced gender-based violence globally, making it a pressing concern for the machine learning and deep learning communities to address. To end this, a novel approach has been proposed in the form of a Convolutional Neural Network and bi-directional LSTM (CRNN) to classify three types of violence present in both text and video data, thereby making the internet a safer space for individuals. The proposed approach utilises two datasets consisting of 400 and 600 samples each for videos and text, respectively, to improve the precision and accuracy of the model. The use of a Convolutional Recurrent Neural Network framework combined with LSTM layers has resulted in an accuracy of 97% on text and 96% on videos, surpassing the performance of existing RNN models. Additionally, the inclusion of dropout and regularizer layers has helped the model avoid overfitting and generalise better on unseen data. Overall, the CRNN-based approach presents a promising solution to the problem of gender-based violence detection, with the potential to significantly improve the safety of individuals online. By leveraging the power of machine learning and deep learning, we can contribute towards creating a safer and more equitable world for all.
EEG-based Emotion Recognition using Transfer Learning Based Feature Extraction and Convolutional Neural Network
Authors: Jadhav Vaibhav , Tiwari Namita , Chawla Meenu
Published: June 2023

In this paper, a novel method for EEG(Electroencephalography) based emotion recognition is introduced. This method uses transfer learning to extract features from multichannel EEG signals, these features are then arranged in an 8×9 map to represent their spatial location on scalp and then we introduce a CNN model which takes in the spatial feature map and extracts spatial relations between EEG channel and finally classify the emotions. First, EEG signals are converted to spectrogram and passed through a pre-trained image classification model to get a feature vector from spectrogram of EEG. Then, feature vectors of different channels are rearranged and are presented as input to a CNN model which extracts spatial features or dependencies of channels as part of training. Finally, CNN outputs are flattened and passed through dense layer to classify between emotion classes. In this study, SEED, SEED-IV and SEED-V EEG emotion data-sets are used for classification and our method achieves best classification accuracy of 97.09% on SEED, 89.81% on SEED-IV and 88.23% on SEED-V data-set with fivefold cross validation.
Clinical and pathological risk factors for tumour recurrence and upstaging in second TURBT for patients with NMIBC: a systematic review and meta-analysis
Authors: Guler Yavuz
Published: June 2023

Ziel Offenlegung signifikanter Risikofaktoren durch Identifizierung gepoolter Effektschätzungsstatistiken in einer systemischen Überprüfung und Metaanalyse klinischer und pathologischer Risikofaktoren, die ein Tumorrezidiv und ein Upstaging auf eine zweite TURBT bei Patienten mit hochgradigem NMIBC vorhersagen.

Material-Methode Alle Datenquellen wurden umfassend bis Oktober 2022 untersucht. Die Daten wurden aus den relevanten Studien extrahiert und mit der Software RevMan analysiert. In einem inversen Varianzmodell mit zufälligen und festen Effekten werden Odds Ratio (OR)-Werte mit 95%-Konfidenzintervallen [95%-KI] angegeben.

Ergebnisse Der Review umfasste insgesamt 18 Studien und 4548 Patienten. Gemäß den gepoolten Effektschätzern waren Carcinoma in situ (CIS), Tumorgrad, Multiplizität und Chirurgenfaktoren signifikante Risikofaktoren. Die gepoolten Effektschätzungen für das Tumorstadium und die Tumormorphologie waren sehr nahe an der Signifikanz. Für CIS, Grad, Multiplizität und Chirurgenfaktor, OR, IVR oder IVF [95%-KI] waren die p- und I2-Werte 1,8 [1,1, 3,0], 0,03, 75%; 2 [1,1, 3,4], 0,02, 53%; 1,3 [1,2, 1,6], <0,01, 40%; und 2 [1,4, 3], <0,01, 66%.

Schlussfolgerungen Als Ergebnis der ersten TURBT; Eine zweite TURBT sollte in den 2–6 Wochen der postoperativen Phase für Patienten mit hochgradigem, begleitendem CIS, multipler, solider Morphologie, DM(-) im pathologischen Präparat und NMIBC, das von Trainern/Juniorchirurgen operiert wird, geplant werden.
Observation of a Possible Successful Treatment of DEPDC5-Related Epilepsy with mTOR Inhibitor
Authors: Hadzsiev Kinga , Hegyi Márta , Fogarasi András , Bodó-Baltavári Tímea , Zsigmond Anna , Maász Anita , Szabó András , Till Ágnes
Published: June 2023

The mechanistic target of the rapamycin signaling pathway serves as a central regulator of cell metabolism, growth, proliferation, and survival. In its regulation, the GTPase-activating protein activity toward Rags1 complex has an inhibitory effect. Mutations in genes encoding this complex protein are among the most common abnormalities in focal epilepsies. Within these mutations, the mutations affecting the DEPDC5 gene have been associated with different autosomal dominantly inherited epilepsy types. Due to the limited data available on mTOR inhibitor therapy in nontuberous sclerosis complex epileptic patients, here we present the clinical management of a patient with intractable epilepsy, skin hypopigmentation, and a DEPDC5 variant. The patient's phenotype is compatible with a nonlesional DEPDC5-related epileptic encephalopathy. We initiated compassionate, off-label everolimus treatment as the patient's condition continuously deteriorated. Due to bilateral pneumonia occurring at the beginning of the treatment, it was temporarily discontinued, and resumed in half the dose. Follow-up examination after 18 months showed a 90% reduction in seizure frequency with moderate improvement in attention function and nutritional status. Our case report emphasizes the importance of early genetic testing in patients with epileptic encephalopathy. Clinical consequences of mammalian target of rapamycin complex 1 (mTORC1) upregulation may be amenable to tailored treatment with mTOR inhibitors. A clinical trial on an international scale would be needed to draw conclusions.
Venous Thromboembolism in Women of Childbearing Age: Insights from the START Registry
Authors: Grandone Elvira , Antonucci Emilia , Colaizzo Donatella , De Laurenzo Antonio , Cosmi Benilde , Cini Michela , Legnani Cristina , Testa Sophie , Margaglione Maurizio , Palareti Gualtiero
Published: June 2023

Background Women of childbearing age are exposed to venous thromboembolic risk mainly for pregnancy and use of oral contraceptives. The impact of risk factors (RF) on venous thromboembolism (VTE) in these circumstances is still unclear.

Aim In the context of START registry, we aimed to investigate the weight of a series of RF on the occurrence of pregnancy- or combined oral contraceptive (COC)-associated VTE.

Materials and Methods We selected all women included in the START for VTE occurred between 18–42 years and compared those with a first or recurrent pregnancy/postpartum- (group A) or COC-VTE (group B) with those who had VTE outside these circumstances (group C). Final analysis included a cohort of 532 women. Follow-up data showed that there were no significant differences between the groups in terms of thrombotic and haemorrhagic complications. As for pregnancy-associated VTE, the overall outcome was good in terms of both maternal and fetal prognosis.

Results In a binary model of logistic regression, correcting for potential confounders, VTE family history conferred a significant and independent higher risk of COC-VTE compared with group C. Similarly, comparison between group A and C documented that family history significantly affected the risk of pregnancy-associated VTE. VTE in the group C was significantly associated with older age. Lastly, smoke was a significant risk factor for pregnancy/postpartum VTE when group A and group B were compared.

Conclusion Present data suggest that in the setting of fertile women, family history of VTE has a greater role in predicting COC- and pregnancy/postpartum- VTE than outside these circumstances.
Exact analytic expressions of real tensor eigenvalue distributions of Gaussian tensor model for small N
Authors: Sasakura Naoki
Published: June 2023

We obtain exact analytic expressions of real tensor eigenvalue/vector distributions of real symmetric order-three tensors with Gaussian distributions for N ≤ 8. This is achieved by explicitly computing the partition function of a zero-dimensional boson–fermion system with four interactions. The distributions are expressed by combinations of polynomial, exponential, and error functions as results of feasible complicated bosonic integrals that appear after fermionic integrations. By extrapolating the expressions and also using a previous result, we guess a large-N expression. The expressions are compared with Monte Carlo simulations, and precise agreement and good agreement are obtained with the exact and the large-N expressions, respectively. Understanding the feasibility of the integration is left for future study, which would provide a general-N analytic formula.
Effect of long-wavelength perturbations in nonlinear evolution of the ablative Rayleigh–Taylor mixing
Authors: Zhao K. G. , Li Z. Y. , Wang L. F. , Xue C. , Wu J. F. , Xiao Z. L. , Ye W. H. , Ding Y. K. , Zhang W. Y. , He X. T.
Published: June 2023

We investigate herein how long-wavelength perturbations affect the nonlinear evolution of the multimode ablative Rayleigh–Taylor instability (ARTI). A single-mode ARTI with an initial small amplitude is first investigated to validate the reliability of the proposed simulation code. The results show that both linear growth rates and asymptotic bubble velocities obtained from simulations are in reasonable agreement with theoretical results. Initial perturbations with different long-wavelength perturbations are compared to investigate the contribution of the long-wavelength perturbations to the nonlinear evolution of the ARTI mixing. Beyond the nonlinear saturation limit [S. W. Haan, Phys. Rev. A 39, 5812 (1989)], the long-wavelength perturbation promotes the ARTI mixing and facilitates the development of the large-scale structure on the ablation surface. In the self-similar analysis, the simulation results indicate that the self-similar growth parameters decrease with increasing initial longest-wavelength modes.
Fast transport simulations with higher-fidelity surrogate models for ITER
Authors: Citrin J. , Trochim P. , Goerler T. , Pfau D. , van de Plassche K. L. , Jenko F.
Published: June 2023

A fast and accurate turbulence transport model based on quasilinear gyrokinetics is developed. The model consists of a set of neural networks trained on a bespoke quasilinear GENE dataset, with a saturation rule calibrated to dedicated nonlinear simulations. The resultant neural network is approximately eight orders of magnitude faster than the original GENE quasilinear calculations. ITER predictions with the new model project a fusion gain in line with ITER targets. While the dataset is currently limited to the ITER baseline regime, this approach illustrates a pathway to develop reduced-order turbulence models both faster and more accurate than the current state-of-the-art.
Densely packed skyrmions stabilized at zero magnetic field by indirect exchange coupling in multilayers
Authors: Ajejas Fernando , Sassi Yanis , Legrand William , Srivastava Titiksha , Collin Sophie , Vecchiola Aymeric , Bouzehouane Karim , Reyren Nicolas , Cros Vincent
Published: June 2023

Room-temperature stabilization of skyrmions in magnetic multilayered systems results from a fine balance between several magnetic interactions, namely, symmetric and antisymmetric exchange, dipolar interaction and perpendicular magnetic anisotropy as well as, in most cases, Zeeman through an applied external field. Such field-driven stabilization approach is, however, not compatible with most of the anticipated skyrmion based applications, e.g., skyrmion memories and logic or neuromorphic computing, which motivates a reduction or a cancellation of field requirements. Here, we present a method to stabilize at room-temperature and zero-field, a densely packed skyrmion phase in ferromagnetic multilayers with moderate number of repetitions. To this aim, we finely tune the multilayer parameters to stabilize a dense skyrmion phase. Then, relying on the interlayer electronic coupling to an adjacent bias magnetic layer with strong perpendicular magnetic anisotropy and uniform magnetization, we demonstrate the stabilization of sub-60 nm diameter skyrmions at zero-field with adjustable skyrmion density.
Interfacial properties and crystal growth of Ni and Ni50Al50 from molecular dynamics simulations
Authors: Rozas R. E. , Orrego J. L. , Toledo P. G.
Published: June 2023

Molecular dynamics simulations are used to determine the properties of the crystal–liquid interfaces of Ni and Ni50Al50. The interfacial free energies and kinetic growth coefficients for different crystal orientations are estimated using simulations of crystal–liquid systems at the melting temperature Tm from time- and wavenumber-dependent capillary wave height–height correlation functions. Growth coefficients are also determined from non-equilibrium simulations using the free solidification method, which compares well with those obtained from analysis of capillary wave fluctuations. Crystal growth in pure Ni is about a factor of 10 faster than in the binary Ni50Al50 system. The interfacial properties of the B2 intermetallic crystal phase of Ni50Al50 exhibit much lower anisotropy than those of the face-centered cubic crystalline structure of Ni.
Parametric study of 1D plasma photonic crystals with smooth and discontinuous density profiles
Authors: Thomas W. R. , Shumlak U.
Published: June 2023

Plasma photonic crystals (PPCs) have the potential to significantly expand the capabilities of current millimeter wave technologies by providing high speed (microsecond time scale) control of energy transmission characteristics in the GHz through low THz range. Furthermore, plasma-based devices can be used in higher power applications than their solid-state counterparts without experiencing significant changes in function or incurring damage. Plasmas with periodic variations in density can be created externally, or result naturally from instabilities or self-organization. Due to plasma's diffuse nature, PPCs cannot support rapid changes in density. Despite this fact, most theoretical work in PPCs is based on solid-state photonic crystal methods and assumes constant material properties with abrupt changes at material interfaces. In this work, a linear model is derived for a one-dimensional cold-plasma photonic crystal with an arbitrary density profile. The model is validated against a discontinuous Galerkin method numerical solution of the same device configuration. Bandgap maps are then created from derived group velocity data to elucidate the operating regime of a theoretical PPC device. The bandgap maps are compared for one-dimensional PPCs with both smooth and discontinuous density profiles. This study finds that bandgap behavior is strongly correlated with the density profile Fourier content and that density profile shapes can be engineered to produce specific transmission characteristics.
Trichel pulse characteristics and mechanism of negative corona discharge in sub-millimeter gaps
Authors: Sun Zhi , Shao Zhuo Kai , Sun Xing , Sun Wei Feng
Published: June 2023

A negative corona discharge system of a needle-plate electrode suitable for sub-millimeter gaps is established to investigate Trichel pulse characteristics of negative corona discharge, in which an optical acquisition system is especially applied to timely observe a discharging corona. Electrostatics–hydrodynamics coupling simulations of air discharging in 100 μm-gaped needle-plate electrodes are performed to elucidate the micro-physical process of negative corona discharge. The impact ionization coefficient used for simulations and the experimentally recorded images of discharge corona are combined to characterize the active region of secondary electron emission. Dynamical distribution and transport of the charged particles are analyzed from multiphysics simulations to explain the microscopic mechanism for various stages of Trichel pulses. Even though the corona front near the plate electrode maintains a high rate of collision ionization and secondary electron excitation, the needle tip corona has not reached the threshold electric field of electron avalanche required for glow discharge, as manifested by discharge sawtooth waves comprised of corona and glow components. The amplitude and frequency of Trichel pulses increase, respectively, with impact ionization and secondary electron emission, which is evidently dependent on attachment coefficient and anion mobility. A higher attachment coefficient will lead to a significant reduction in amplitude of Trichel pulses. The present study provides a theoretical basis and experimental verification for micrometer discharges, which is the key point of insulation protections in microelectromechanical systems.
Triple hole transporting and passivation layers for efficient NiOX-based wide-bandgap perovskite solar cells
Authors: Ren Ningyu , Sun Cong , Zhu Chengjun , Jin Lu , Li Tiantian , Li Renjie , Chen Bingbing , Shi Biao , Zhao Ying , Zhang Xiaodan
Published: June 2023

In order to fabricate nickel oxide (NiOX)-based perovskite solar cells with high efficiency and stability, adverse reaction and lattice mismatch are two urgent problems to be overcome. In this respect, interface engineering was carried out by multi-layer passivation NiOX HTLs (NiOX/2PACz/Poly-TPD/PEAI) to provide optimized interface contact between NiOX and perovskite, ameliorate band alignment, and saturate the defect states. Application of 2PACz avoids direct contact of the hydroxyl groups (which causes degeneration of a device), improves conductivity, and reduces interfacial defects. The poly-TPD modification can provide an appropriate band alignment at the interface of NiOX/perovskite. PEAI was used to modify the Poly-TPD surface, and its −NH3 group can passivate unbonded Pb ions of perovskite. Thus, compared with previously reported single-function passivation materials, the multilayer passivation proposed in this paper integrates multiple functions. As a result, the NiOX/2PACz/Poly-TPD/PEAI-based wide bandgap PSCs obtain a champion power conversion efficiency (PCE) of 20.21% and maintain over 95% of their initial PCE values after storage in a nitrogen atmosphere for 1000 h. This finding provides a practical approach for fabricating high-performance regular PSCs with NiOX-based HTLs and supports their commercialization.
Probing the energy levels of organic bulk heterojunctions by varying the donor content
Authors: Jungbluth Anna , Kaienburg Pascal , Lauritzen Andreas E. , Derrien Thomas , Riede Moritz
Published: June 2023

The performance of organic solar cells is strongly governed by the properties of the photovoltaic active layer. In particular, the energetics at the donor (D)–acceptor (A) interface dictate the properties of charge transfer (CT) states and limit the open-circuit voltage. More generally, energetic landscapes in thin films are affected by intermolecular, e.g., van der Waals, dipole, and quadrupole, interactions that vary with D:A mixing ratio and impact energy levels of free charges (ionization energy, electron affinity) and excitons (singlet, CT states). Disentangling how different intermolecular interactions impact energy levels and support or hinder free charge generation is still a major challenge. In this work, we investigate interface energetics of bulk heterojunctions via sensitive external quantum efficiency measurements and by varying the D:A mixing ratios of ZnPc or its fluorinated derivatives and C60. With increasing donor fluorination, the energetic offset between FxZnPc and C60 reduces. Moving from large to low offset systems, we find qualitatively different trends in device performances with D:C60 mixing ratios. We rationalize the performance trends via changes in the energy levels that govern exciton separation and voltage losses. We do so by carefully analyzing shifts and broadening sEQE spectra on a linear and logarithmic scale. Linking this analysis with molecular properties and device performance, we comment on the impact of charge–quadrupole interactions for CT dissociation and free charge generation in our D:C60 blends. With this, our work (1) demonstrates how relatively accessible characterization techniques can be used to probe energy levels and (2) addresses ongoing discussions on future molecular design and optimal D–A pairing for efficient CT formation and dissociation.
A parallel, distributed memory implementation of the adaptive sampling configuration interaction method
Authors: Williams-Young David B. , Tubman Norm M. , Mejuto-Zaera Carlos , de Jong Wibe A.
Published: June 2023

The many-body simulation of quantum systems is an active field of research that involves several different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to leverage the latest advances in modern high-performance computing. Selected configuration interaction (sCI) methods have seen extensive usage and development in recent years. However, the development of sCI methods targeting massively parallel resources has been explored only in a few research works. Here, we present a parallel, distributed memory implementation of the adaptive sampling configuration interaction approach (ASCI) for sCI. In particular, we will address the key concerns pertaining to the parallelization of the determinant search and selection, Hamiltonian formation, and the variational eigenvalue calculation for the ASCI method. Load balancing in the search step is achieved through the application of memory-efficient determinant constraints originally developed for the ASCI-PT2 method. The presented benchmarks demonstrate near optimal speedup for ASCI calculations of Cr2 (24e, 30o) with 106, 107, and 3 × 108 variational determinants on up to 16 384 CPUs. To the best of the authors’ knowledge, this is the largest variational ASCI calculation to date.
Tunable Fano resonance and optical switching in the one-dimensional topological photonic crystal with graphene
Authors: Ruan Banxian , Gao Enduo , Li Min , Chang Xia , Zhang Zhenbin , Li Hongjian
Published: June 2023

A hybrid structure composed of a grating coupled graphene structure and two one-dimensional photonic crystals (PhCs) is investigated, where the topological edge state (TES) and the graphene surface plasmon polariton (GSPP) are coupled to generate Fano resonances. The grating coupled graphene structure is used to excite the GSPP and provides a broad resonance. The two PhCs are designed to possess opposite topological properties; thus, the TES appears at the interface and exhibits a narrow resonance. The constructive and destructive interference between the GSPP and the TES results in the Fano resonance. By analyzing the resonant behaviors, it is found that the line shape of Fano resonance can be actively tuned by the graphene Fermi energy. We apply our results to the optical switching, a high-performance optical switch is achieved, and the modulation depth can reach as high as 23.31 dB. In addition, owing to the characteristic of Fano resonance with steep dispersion and asymmetric profile, our designs might offer an alternative strategy to achieve potential applications in sensors, filters, optical switches, and slow-light devices.
Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree
Authors: Kallullathil Sangeeth Das , Carrington. Tucker
Published: June 2023

In this paper, we use the previously introduced Canonical Polyadic (CP)-Multiple Shift Block Inverse Iteration (MSBII) eigensolver [S. D. Kallullathil and T. Carrington, J. Chem. Phys. 155, 234105 (2021)] in conjunction with a contraction tree to compute vibrational spectra. The CP-MSBII eigensolver uses the CP format. The memory cost scales linearly with the number of coordinates. A tensor in CP format represents a wavefunction constrained to be a sum of products (SOP). An SOP wavefunction can be made more accurate by increasing the number of terms, the rank. When the required rank is large, the runtime of a calculation in CP format is long, although the memory cost is small. To make the method more efficient, we break the full problem into pieces using a contraction tree. The required rank for each of the sub-problems is small. To demonstrate the effectiveness of the ideas, we computed vibrational energy levels of acetonitrile (12-D) and ethylene oxide (15-D).
Strong shock solutions in symmetric wedge flows: Unphysical or unstable?
Authors: Sivaprasad G. , Rajesh Gopalapillai , Jayachandran T. , Rajagopal Arun Kumar
Published: June 2023

This paper investigates the strong shock solutions in a supersonic wedge experimentally, analytically, and numerically. Experiments and computations are conducted on scaled-down models for the two types of shock reflection to be possible. The time-resolved schlieren observation of the flow evolution revealed that the shock formation is a highly dynamic transition of the starting shock from a strong Mach reflection (MR) to a weak regular reflection (RR) via a strong RR reflection over a constant shock wave angle for a wedge angle less than the detachment criterion angle for the shock transition. However, when the wedge angle is greater than the detachment criterion angle, the shock moves over the wedge with the MR structures of diminishing Mach stem height at a constant incident shock wave angle. These intermediate shock reflections are found to be unstable and oscillate at high amplitude and low frequencies to upstream pressure fluctuations. The nature of the intermediate shock reflection during the shock transition over the wedge has also been studied using an unsteady second-order two-dimensional compressible Navier–Stokes solver code with shear stress transport k-ω turbulence modeling. The computed flow parameters around the intermediate shock reflections confirmed that these are indeed strong shock reflections believed to be unphysical in steady wedge flows.
Quantum state-resolved methane scattering from Ni(111) and NiO(111) by bolometer infrared laser tagging: The effect of surface oxidation
Authors: Reilly Christopher S. , Floß Patrick , Chen Bo-Jung , Auerbach Daniel J. , Beck Rainer D.
Published: June 2023

We describe a novel ultrahigh vacuum state-to-state molecule/surface scattering apparatus with quantum state preparation of the incident molecular beam and angle-resolved quantum state detection of the scattered molecules. State-resolved detection is accomplished using a tunable mid-infrared laser source combined with a cryogenic bolometer detector and is applicable to any molecule with an infrared-active vibrational transition. Results on rotationally inelastic scattering of CH4 methane from a Ni(111) surface and NiO(111)/Ni(111) oxide film, obtained by the new apparatus, are presented. Molecules scattering from the oxidized surface, compared to those scattering from the bare nickel surface, are more highly excited rotationally and scatter into a broader distribution of angles. The internal alignment of molecular rotation is in addition found to be stronger in molecules scattering from the bare surface. Furthermore, the maxima of the state-resolved angular distributions shift toward and away from surface normal with increasing rotational quantum number J for the oxidized and bare surface, respectively. Finally, the rotational state populations produced in scattering from the oxidized surface are well-described by a Boltzmann distribution, while those produced in scattering from the bare surface exhibit large deviations from their best-fit Boltzmann distributions. These results point toward a marked enhancement in molecule–surface collisional energy exchange induced by oxidation of the nickel surface.
Radiative volume plasmon and phonon-polariton resonances in TiN-based plasmonic/polar-dielectric hyperbolic optical metamaterials
Authors: Maurya Krishna Chand , Caligiuri Vincenzo , Pillai Ashalatha Indiradevi Kamalasanan , Garbrecht Magnus , Krahne Roman , Saha Bivas
Published: June 2023

Ferrell and Berreman modes are absorption resonances in thin metal films and polar-dielectric media that arise from radiative bulk plasmon-polariton and phonon-polariton excitations. Compared to surface polaritons, Ferrell and Berreman modes occur due to volume charge oscillations across the medium and provide a unique pathway for light–matter interactions. Though the resonances are studied individually, stringent polarization and material requirements have prevented their observation in one host medium. Here, we show simultaneous excitation of Ferrell and Berreman absorption resonances in refractory epitaxial TiN/Al0.72Sc0.28N plasmonic metal/polar-dielectric hyperbolic metamaterials in the visible and far-infrared spectral ranges. The nanoscale periodicity of the superlattices enables the coupling of bulk plasmons (and longitudinal optical phonons) across different TiN (and Al0.72Sc0.28N) layers and allows polarization matching with free-space light that results in Ferrell (and Berreman) mode excitations. Ferrell and Berreman absorption resonances can be used for strong light confinement in radiative cooling, thermophotovoltaics, and other dual-band applications.
Field-induced reversible insulator-to-metal transition and the onset of ferroelectricity in molybdenum trioxide films
Authors: Dragoman Mircea , Modreanu Mircea , Sheehan Brendan , Vulpe Silviu , Romanitan Cosmin , Aldrigo Martino , Dinescu Adrian , Serban Andreea Bianca , Dragoman Daniela
Published: June 2023

This paper presents the experimental evidence of reversible insulator–metal transition (IMT) in thin-film amorphous molybdenum trioxide (MoO3) induced by electric fields of just a few volts. The presence of oxygen vacancies in MoO3 is considered to play a significant role in the reported reversible IMT. The oxygen vacancies not only impact MoO3 stoichiometry but also the optical bandgap. The subthreshold slope for IMT in 10 nm-thick MoO3-based devices is 48.3 mV/decade, which represents a transition from an insulator to a metallic state, and the electric field threshold for such a transition was found to be equal to 0.034 V/Å. Following the IMT in MoO3, there are six orders of magnitude differences between the resistivity of the insulator state (27.5 M Ω at −9 V) and the metallic state (80 Ω between +5 and +9 V). In addition, we reported stabilization of a nanocrystalline hexagonal MoO3 (h-MoO3) phase in thicker MoO3 (150 nm-thick) in the presence of oxygen vacancies that behave as a wide bandgap (3.1 eV) ferroelectric semiconductor with a coercive field of about 50 kV/cm, a saturation polarization of about 30 μC/cm2, and a remanent polarization of about 10 μC/cm2. This ferroelectricity in nanocrystalline h-MoO3 (150 nm-thick) remains stable even after 8 months of storage of the sample in ambient conditions, with remanent polarization increasing up to 20 μC/cm2. These are unexpected results from MoO3.
Alpha-phase gallium oxide-based UVC photodetector with high sensitivity and visible blindness
Authors: Kim Sunjae , Yoon Youngbin , Seo Dahee , Park Ji-Hyeon , Jeon Dae-Woo , Hwang Wan Sik , Shin Myunghun
Published: June 2023

This paper describes the heteroepitaxial growth of high-quality alpha-phase gallium oxide (α-Ga2O3) on a sapphire substrate without a buffer layer via the hydride vapor phase epitaxy method. Here, compressive strain arising from the difference in lattice constants between the substrate and α-Ga2O3 is relieved near the interface, resulting in a high crystal quality of 32.72 arcsec (full width at half maximum value) in the high-resolution x-ray diffraction 2θ scan spectrum. Subsequently, the fabricated hetero α-Ga2O3-based photodetector with a metal–semiconductor–metal structure operating under ultraviolet radiation in the C-band (UVC) demonstrates a high UVC responsivity of 5 × 102 A W−1 and a high visible blindness of 8.14 × 104 at 235 nm. The photodetector utilizes photogenerated holes trapped near the interface of the metal electrode, inducing amplified electron current flow. The developed hetero α-Ga2O3-based UVC photodetector can be used to detect early signs of fire, flames, or corona discharge in visible light environments for social and industrial safety applications.
Dissipatons as generalized Brownian particles for open quantum systems: Dissipaton-embedded quantum master equation
Authors: Li Xiang , Su Yu , Chen Zi-Hao , Wang Yao , Xu Rui-Xue , Zheng Xiao , Yan YiJing
Published: June 2023

Dissipaton theory had been proposed as an exact, nonperturbative approach to deal with open quantum system dynamics, where the influence of the Gaussian environment is characterized by statistical quasi-particles, named dissipatons. In this work, we revisit the dissipaton equation of motion theory and establish an equivalent dissipaton-embedded quantum master equation (DQME) that gives rise to dissipatons as generalized Brownian particles. As explained in this work, the DQME supplies a direct approach to investigate the statistical characteristics of dissipatons and, thus, the physically supporting hybrid bath modes. Numerical demonstrations are carried out on the electron transfer model, exhibiting the transient statistical properties of the solvation coordinate.
Anticorrelated photoluminescence and free charge generation proves field-assisted exciton dissociation in low-offset PM6:Y5 organic solar cells
Authors: Pranav Manasi , Hultzsch Thomas , Musiienko Artem , Sun Bowen , Shukla Atul , Jaiser Frank , Shoaee Safa , Neher Dieter
Published: June 2023

Understanding the origin of inefficient photocurrent generation in organic solar cells with low energy offset remains key to realizing high-performance donor-acceptor systems. Here, we probe the origin of field-dependent free-charge generation and photoluminescence in non-fullereneacceptor (NFA)-based organic solar cells using the polymer PM6 and the NFA Y5—a non-halogenated sibling to Y6, with a smaller energetic offset to PM6. By performing time-delayed collection field (TDCF) measurements on a variety of samples with different electron transport layers and active layer thickness, we show that the fill factor and photocurrent are limited by field-dependent free charge generation in the bulk of the blend. We also introduce a new method of TDCF called m-TDCF to prove the absence of artifacts from non-geminate recombination of photogenerated and dark charge carriers near the electrodes. We then correlate free charge generation with steady-state photoluminescence intensity and find perfect anticorrelation between these two properties. Through this, we conclude that photocurrent generation in this low-offset system is entirely controlled by the field-dependent dissociation of local excitons into charge-transfer states.
Mechanistic signal transmission modulates collective migration
Authors: Chakraborty Priyam
Published: June 2023

Living systems coordinate their motion for survival at all scales. Although bio-chemical signals and environmental gradients are known to influence the networks at a collective level, mechanistic signal transmission through the moving medium is not clear. Here, we use aerodynamics to identify these signals at an individual organismic level. We elucidate a V-shaped flapping bird flock as a response to fluidic gradients in a modeled dipolar double gyre wake. Since wakes are universal in bird flight, our method applies to complex formations. The present work has implications in bio-inspired design, solution of dilemma in cooperative flight and collective cellular migration.
The effect of intrinsic electric field on electronic structures: The case of polar Janus group-III monochalcogenides and their van der Waals heterostructures
Authors: Cheng Kai , Xu Jinke , Wang Sihao , Guo Sandong , Su Yan , Zhao Jijun
Published: June 2023

Electrostatic control and van der Waals integration are useful methods for 2D materials to help modulate their properties. Here, we constructed nine types of monolayer and multilayer Janus structures based on group-III monochalcogenides and investigated their atomic and electronic structures from first-principles calculations. We found the existence of an intrinsic electric field at Janus structures by comparing their average vacuum electron potentials at two surfaces. Careful charge analyses reveal that the electric field at monolayer Janus structures is mainly due to the dipole of the bond that connects group-III elements of weaker negativity and group-VI elements of stronger negativity. The E-filed at multilayer Janus structures maintains owing to the superposition of dipole at each layer when layer numbers (LN) are not very large, and the electric field starts to reduce when LN is large enough and obvious charge transfer happens between two surfaces of Janus multilayers. Electronic structure calculations at Janus structures demonstrate that the electric field can hardly modulate the charge density population in the monolayer case, while the electric field will significantly bend the bands in multilayer cases and make the charge density of the valence band maximum and the conduction band minimum always located at two separating surfaces, which promotes electron–hole to separate. Furthermore, we investigated the band alignment of isolated monolayer pristine group-III monochalcogenides and isolated Janus group-III monochalcogenides of monolayer, bilayer, and trilayer, and constructed van der Waals (vdW) heterostructures with one pristine monolayer and one Janus monolayer. The results show that the surface termination of Janus structures at the interface can significantly influence the band offset and electronic structures of vdW heterostructures. These results can not only provide a new understanding of the intrinsic electric field of monolayer and multilayer 2D Janus structures but also give a guide that uses electrostatic to modulate the properties of group-III monochalcogenides and other 2D materials.
The Grassmann interpolation method for spin-unrestricted open-shell systems
Authors: Tan Jake A. , Lao Ka Un
Published: June 2023

The recently reported Grassmann interpolation (G-Int) method [J. A. Tan and K. U. Lao, J. Chem. Phys. 158, 051101 (2023)] has been extended to spin-unrestricted open-shell systems. In contrast to closed-shell systems, where G-Int has to be performed only once since the α and β density matrices are the same, spin-unrestricted open-shell systems require G-Int to be performed twice—one for the α spin and another for the β spin density matrix. In this work, we tested the performance of G-Int to the carbon monoxide radical cation CO●+ and nickelocene complex, which have the doublet and triple ground states, respectively. We found that the Frobenius norm errors associated with the interpolations for the α and β spin density matrices are comparable for a given molecular geometry. These G-Int density matrices, when used as an initial guess for a self-consistent field (SCF) calculation, outperform the conventional SCF guess schemes, such as the superposition of atomic densities, purified superposition of atomic densities, core Hamiltonian, and generalized Wolfsberg–Helmholtz approximation. Depending on the desired accuracy, these G-Int density matrices can be used to directly evaluate the SCF energy without performing SCF iterations. In addition, the spin-unrestricted G-Int density matrices have been used for the first time to directly calculate the atomic charges using the Mulliken and ChElPG population analysis.
Exploring general practitioners’ perception of the value of natural history information and their awareness and use of guidelines’ resources to support antibiotic prescribing for self-limiting infections: a qualitative study in Australian general practice
Authors: Boaitey Kwame Peprah , Hoffmann Tammy , Baillie Emma , Bakhit Mina
Published: June 2023

Background The newest version of the Therapeutic Guidelines’ antibiotic chapter introduced patient- and clinician-facing resources to support decision-making about antibiotic use for self-limiting infections. It is unclear whether general practitioners (GPs) are aware of and use these resources, including the natural history information they contain. We explored GPs’ perceptions of the value and their use of natural history information, and their use of the Therapeutic Guidelines’ resources (summary table, discussion boxes, decision aids) to support antibiotic decision-making. Methods Semi-structured interviews with 21 Australian GPs were conducted. Interviews were recorded, transcribed and thematically analysed by two independent researchers. Results Four themes emerged: (1) GPs perceive natural history information as valuable in consultations for self-limiting conditions and use it for a range of purposes, but desire specific information for infectious and non-infectious conditions; (2) GPs’ reasons for using patient-facing resources were manifold, including managing patients’ expectations for antibiotics, legitimising the decision not to provide antibiotics and as a prescription substitute; (3) the guidelines are a useful and important educational resource, but typically not consulted at the time of deciding whether to prescribe antibiotics; and (4) experience and attitude towards shared decision-making and looking up information during consultations influenced whether GPs involved patients in decision-making and used a decision aid. Conclusions GPs perceived natural history information to be valuable in discussions about antibiotic use for self-limiting conditions. Patient and clinician resources were generally perceived as useful, although reasons for use varied, and a few barriers to use were reported.