Localized States Research Articles

Atomic-Scale Mechanism of Enhanced Electron-Phonon Coupling at the Interface of MgB2 Thin Films.

In conventional Bardeen-Cooper-Schrieffer (BCS) superconductors, electron-phonon coupling is the fundamental mechanism of superconductivity. For instance, the superconductivity of magnesium diboride (MgB2) comes from the coupling between E2g modes (in-plane boron-boron bond vibrations) and self-doped charge carriers. In thin films and ceramics of BCS superconductors, interfaces with discontinuous chemical bonds may alter the local electron-phonon coupling. However, such effects remain largely unexplored. Here, we investigate the heterointerface of the MgB2 film on the SiC substrate at the atomic scale using electron microscopy and spectroscopy. We detect the presence of a thin MgO layer with a thickness of ∼1 nm between MgB2 and SiC. Atomic-level electron energy loss spectra (EELS) show MgB2-E2g mode splitting and softening near the MgB2/MgO interface, which enhances electron-phonon coupling at the interface. Our findings highlight the potential of interface engineering to enhance superconductivity via modulating local phonon states and/or electron states.

The Local Welfare State and Differences in Racialized Poverty

ABSTRACT Researchers concerned with the U.S. welfare state have documented that more localized administration allows for greater geographic variation in public policies as well as the greater potential for racial discrimination to influence policy outcomes. I explore whether key attributes of the local welfare state, capacity and spending, are associated with differences in racialized poverty across localities. I develop a conceptual framework drawing on two sociological traditions: spatial inequality framework and local welfare state theory. Spatial inequality scholarship provides a framework for interrogating why poverty varies across localities and racialized groups. Local welfare scholarship conceptualizes the processes by which local governments impact poverty and how those processes may be highly racialized. Drawing on data from the Census of Governments, I examine all local governments’ capacity and spending across counties in the U.S. and their association with poverty rates among white, Black, and Hispanic populations. I find that local governments’ capacity and spending do matter to understanding differences in racialized poverty. Specifically, racialized groups perceived as more deserving are likely to be the beneficiaries of local government interventions and policies. This study calls for greater attention to the local welfare state as a possible mechanism maintaining racial stratification.

Nonprojective Bell-state measurements

The Bell-state measurement (BSM) is the projection of two qubits onto four orthogonal maximally entangled states. Here we first propose how to appropriately define more general BSMs, which have more than four possible outcomes, and then study whether they exist in quantum theory. We observe that nonprojective BSMs can be defined in a systematic way in terms of equiangular tight frames of maximally entangled states, i.e., a set of maximally entangled states, where every pair is equally, and in a sense maximally, distinguishable. We show that there exists a five-outcome BSM through an explicit construction and find that it admits a simple geometric representation. Then we prove that there exists no larger BSM on two qubits by showing that no six-outcome BSM is possible. We also determine the most distinguishable set of six equiangular maximally entangled states and show that it falls only somewhat short of forming a valid quantum measurement. Finally, we study the nonprojective BSM in the contexts of both local state discrimination and entanglement-assisted quantum communication. Our results put forward natural forms of nonprojective joint measurements and provide insight into the geometry of entangled quantum states. Published by the American Physical Society 2024

Optical properties of CdO thin films

Cadmium Oxide thin films were deposited on glass substrate by spray pyrolysis technique at different temperatures (300,350,400, 500)oC. The optical properties of the films were studied in this work. The optical band-gap was determined from absorption spectra, it was found that the optical band-gap was within the range of (2.5-2.56)eV also width of localized states and another optical properties.

Air stability of monolayer WSi2N4 in dark and bright conditions

Two-dimensional materials with chemical formula MA2Z4 are a promising class of materials for optoelectronic applications. To exploit their potential, their stability with respect to air pollution has to be analyzed under different conditions. In a first-principle study based on density functional theory, we investigate the adsorption of three common environmental gas molecules (O2, H2O, and CO2) on monolayer WSi2N4, an established representative of the MA2Z4 family. The computed adsorption energies, charge transfer, and projected density of states of the polluted monolayer indicate a relatively weak interaction between substrate and molecules resulting in an ultrashort recovery time of the order of nanoseconds. O2 and water introduce localized states in the upper valence region but do not alter the semiconducting nature of WSi2N4 nor its band-gap size apart from a minor variation of a few tens of meV. Exploring the same scenario in the presence of photogenerated electrons and holes, we do not notice any substantial difference except for O2 chemisorption when negative charge carriers are in the system. In this case, monolayer WSi2N4 exhibits signs of irreversible oxidation, testified by an adsorption energy of -5.5 eV leading to an infinitely long recovery time, a rearrangement of the outermost atomic layer bonding with the pollutant, and n-doping of the system. Our results indicate stability of WSi2N4 against H2O and CO2 in both dark and bright conditions, suggesting the potential of this material in nanodevice applications.

Electrical conduction and optical characteristics of Li2O and Bi2O3 Co-doped zinc-phosphate glassy nanocomposites: A critical observation of mixed ionic electronic effect

In the present report, the combined effects of the co-doping of metal oxide (Bi2O3) and Lithium oxide (Li2O) into the glassy matrix with chemical composition xLi2O-(0.45-x)Bi2O3-(0.15ZnO-0.40P2O5) (x = 0.05, 0.15, 025, and 0.35 mol%) are investigated thoroughly. The FESEM and X-ray diffraction data affirm the crystalline nature of the studied glassy composites. The obtained band gap energy values are declined from (3.68–3.17) eV, while the Urbach energy values are declined from (0.38–0.27) eV. Moreover, the mechanism responsible for AC conductivity has been analyzed using Almond–West formalism and Jonscher's universal power law. The observed rise in both AC and DC conductivity in the glass samples is attributed to the mixed ionic electronic effect. In the ionic diffusion model, an increased defect site concentration improves Li+ ion migration through percolation channels. The reduction in both electrostatic binding energy and strain energy lowers the Anderson-Stuart activation energy, facilitating Li+ ion migration and enhancing conductivity. Additionally, in the small polaron hopping model, an increase in the density of defect states suggests more defect sites that facilitate electronic hopping, creating deep localized states and transitions between localized and extended states. Replacing a Bismuth atom with a Lithium atom increases the number of non-bridging oxygen, enhancing the conduction band tail, reducing the energy needed for hopping conductivity, and increasing conductivity.

Immunometabolic cues recompose and reprogram the microenvironment around implanted biomaterials.

Circulating monocytes infiltrate and coordinate immune responses in tissues surrounding implanted biomaterials and in other inflamed tissues. Here we show that immunometabolic cues in the biomaterial microenvironment govern the trafficking of immune cells, including neutrophils and monocytes, in a manner dependent on the chemokine receptor 2 (CCR2) and the C-X3-C motif chemokine receptor 1 (CX3CR1). This affects the composition and activation states of macrophage and dendritic cell populations, ultimately orchestrating the relative composition of pro-inflammatory, transitory and anti-inflammatory CCR2+, CX3CR1+ and CCR2+ CX3CR1+ immune cell populations. In amorphous polylactide implants, modifying immunometabolism by glycolytic inhibition drives a pro-regenerative microenvironment principally by myeloid cells. In crystalline polylactide implants, together with arginase-1-expressing myeloid cells, T helper 2 cells and γδ+ T cells producing interleukin-4 substantially contribute to shaping the metabolically reprogrammed pro-regenerative microenvironment. Our findings inform the premise that local metabolic states regulate inflammatory processes in the biomaterial microenvironment.

Active Sites for CO2 Hydrogenation to Methanol: Mechanistic Insights and Reaction Control.

Catalytic CO2 conversion to methanol is a promising way to extenuate the adverse effects of CO2 emission, global warming and energy shortage. Understanding the fundamental features of CO2 activation and hydrogenation at the molecular level is essential for carbon utilization and sustainable chemical production in the current climate crisis. This review explores the recent advances in understanding the design of catalysts with desired active sites, including single-atom, dual-atom, interface, defects/vacancies and promoters/dopants. We focused on the design of various catalytic systems to enhance their catalytic performances by stabilizing active metal in a catalyst, identifying the unique structure of active species, and engineering coordination environments of active sites. Mechanistic insights provided by advanced operando and in situ spectroscopies were also discussed. Moreover, the review highlights the key factors affecting active sites and reaction mechanisms, such as local environments, oxidation states, and metal-support interactions. By integrating recent advancements and relating knowledge gaps this review aims to endow an inclusive overview of the field and guide future research toward more efficient and selective catalysts for CO2 hydrogenation to methanol.

The evaluation of fine needle aspiration biopsy results in differentiating between benign and malignant thyroid nodules

Introduction: Thyroid fine-needle aspiration biopsy (FNAB) has begun playing an important role in the evaluation of thyroid nodules, in addition to physical examination and imaging techniques. The purpose of this study was to evaluate the results of patients who underwent thyroid FNAB together with their demographic data, imaging findings, and follow-up compliance. Methods: Patients who underwent thyroid FNAB procedures in our hospital’s interventional radiology unit between January 2022 and May 2024 were evaluated retrospectively. Data were retrieved from patient records. Cytological results were classified as malignant, atypia of undetermined significance, benign, and non-diagnostic material. Results: Two hundred twelve solid nodules were detected in the patients who underwent biopsy, and 59 mixed nodules with a cystic component. Non-diagnostic material was reported in 51 cases at cytological examination, benign cytology in 150, atypia of undetermined significance in 53, and malignant material in 17. The incidence of non-diagnostic results was significantly higher in hypoechoic nodules and low-volume nodules. Conclusions: Thyroid FNAB is a valuable diagnostic tool due to its ease of application and provision of useful information in benign-malignant differentiation. Once it becomes capable of application by primary physicians and local state hospitals in Türkiye it will reduce delayed diagnoses, unnecessary surgical procedures, and economic burdens on social security institutions.

Investigations on the effect of arsenic and phosphorus atomic exchange on the origin of crystal potential fluctuations in InAsP/InP epilayers

The study investigates the anion exchange mechanism between the ad-atoms of arsenic and phosphorus followed by their inter-diffusion processes, in InAsP/InP hetero-structures grown by metal organic vapor phase epitaxy technique. The energetics and kinetics of the ad-atoms like arsenic and phosphorus are governed by the growth conditions. It has been found that the percolation of arsenic and phosphorus in the epilayer depends on various factors, such as gas-phase diffusion coefficients, surface reaction rates, misfit strain energy, bond energy, segregations, and the presence of defects and dislocations. Effects of anion exchange mechanisms on generating local crystal potential states that originated due to the local crystal bonding environment are further investigated. The magnitude of these local potential states strongly depends on the strain states associated with the layer thickness. If the difference between the potential minima is small (< 25 meV), it leads to distinct “S” shaped temperature-dependent luminescence/absorption spectra. In contrast, a large difference gives rise to two distinctive luminescence/absorption peaks. Thus, by controlling the strain states associated with the energetics and kinetics of ad-atoms like arsenic/phosphorus and layer thickness, such “S” shaped behavior can be controlled.

Gamma-ray irradiation-induced effects on Er3+-doped Li2O-Bi2O3-B2O3-TeO2 glass: Structural, optical, luminescence, and radiation shielding properties

In the present study, we report the gamma (γ) ray irradiation-induced structural, optical, luminescence and radiation shielding properties of Er3+-doped Li2O-Bi2O3-B2O3-TeO2 glasses prepared by melt-quenching technique. It was evidence of the slight reductions in density and refractive index while maintaining stable optical properties upon the γ irradiation. Additionally, increased molar volume and polarizability indicated a less compact network. Raman spectroscopy shows broadened peaks and intensity reductions at key vibrational modes. The UV–Vis–NIR absorption spectra reveal the shift in the absorption edge and reduction in the intensities of Er³⁺ absorption bands (around 450, 520, 550, and 650 nm) with higher radiation doses, indicating radiation-induced damage. It was found that the band gap values decreased from 2.58 eV to 1.30 eV for un-irradiated glass to 90 kGy irradiated glass, and Urbach energy was found to increase from 0.18 to 1 eV respectively, indicating structural disorder and localized states within the band gap. PL emission spectra demonstrated intensity changes and peak shifts with γ radiation dose while maintaining a dominant green emission from 4S3/2 → 4I15/2 and 2H11/2 → 4I15/2 transitions, supported by the CIE diagram analysis. The NIR emission spectra also displayed a peak at 1530 nm with decreasing intensity, indicating defect-induced non-radiative recombination centres. Luminescence lifetime decay profiles indicated reduced lifetimes at higher γ doses, suggesting introduced non-radiative decay pathways. Furthermore, Phy-X software analysis highlighted effective γ-ray shielding influenced by chemical composition and photon flux, with MAC sharply decreasing to 1.8 cm2/g at 0.1 MeV and stabilizing, while LAC showed reduced attenuation efficiency at higher energies. HVL and TVL increased with energy, stabilizing around 4–5 cm and 15–16 cm, respectively, necessitating thicker materials for effective shielding at higher photon energies. MFP rapidly increased to 6–7 cm at 2 MeV, stabilizing at higher energies, while Zeff decreased sharply before stabilizing around 1 MeV. The EBF and EABF trends exhibited higher values at low energies, stabilizing at higher energies, indicating effective photon interaction and resonance effects.

Cavitation damage in rubber-like silicone adhesives

In this work, the failure of rubber-like materials by cavitation is investigated. Under local triaxial loading states, as they can occur in confined geometries of adhesive bonds, the instantaneous formation of voids can be observed. Analytical results of cavitation in a commercial silicone adhesive are provided. The results show that cavitation voids can be distinguished from manufacturing voids by the inner surface of the void. The surface of the cavitation void is rugged and shows a complex fracture pattern. Pancake experiments have been conducted for different ratios of radius and thickness. To assess the fracture process of cavitation onset one macroscopic and two asymptotic solutions of the energy release rate of cavitation voids are proposed. The solutions are compared and their limitations for the analysis of cavitation onset are discussed.

The Wind Power Blade Spoiler Design and Validation Based on CFD

Abstract The power generation capacity of the wind turbine is derived from the aerodynamic properties of the blade, which can be characterized by the local flow state of the blade. In order to improve the aerodynamic performance of the blade and furthermore the power generation efficiency of the wind turbine, the top priority is to find the abnormal area of the local flow along the blade, and take relevant strategies to control the abnormal flow. The CFD-based blade spoiler design is carried out in both the blade root and the blade middlepiece respectively. Meanwhile, the influence of assembled spoilers on the local and whole performance of the blade is verified by the panel method and BEM method. The verification lays the foundation for further flow control optimization design.

A High-Order Well-Balanced Discontinuous Galerkin Method for Hyperbolic Balance Laws Based on the Gauss-Lobatto Quadrature Rules

In this paper, we develop a high-order well-balanced discontinuous Galerkin method for hyperbolic balance laws based on the Gauss-Lobatto quadrature rules. Important applications of the method include preserving the non-hydrostatic equilibria of shallow water equations with non-flat bottom topography and Euler equations in gravitational fields. The well-balanced property is achieved through two essential components. First, the source term is reformulated in a flux-gradient form in the local reference equilibrium state to mimic the true flux gradient in the balance laws. Consequently, the source term integral is discretized using the same approach as the flux integral at Gauss-Lobatto quadrature points, ensuring that the source term is exactly balanced by the flux in equilibrium states. Our method differs from existing well-balanced DG methods for shallow water equations with non-hydrostatic equilibria, particularly in the aspect that it does not require the decomposition of the source term integral. The effectiveness of our method is demonstrated through ample numerical tests.

Unveiling the magnetic structure of BaFeO3-y: Shedding light on the elusive magnetic behavior

This work provides a comprehensive examination of the structural and magnetic properties of 6H-BaFeO2.96 over a wide temperature range (10 K < T < 300 K) using neutron and synchrotron X-ray diffraction. Additionally, the local oxidation state of iron is examined using electron energy loss spectroscopy. No structural changes that could indicate a charge-order transition are observed in spite of a reported possible charge disproportionation of Fe4+ into Fe(4+δ)+ and Fe(4-δ)+ phenomenon at low temperature. According to the magnetic characterization, BaFeO2.96 orders antiferromagnetically at TN=156 K. The application of external magnetic fields strongly influences the magnetic behavior; the transition temperature shifts to lower values with the applied magnetic field and the long-range magnetic order melts with an applied field of 14 T. The magnetocaloric effect clearly shows at TN a change from negative to positive magnetic entropy. The Rietveld refinement of the neutron powder diffraction data collected at 10 K, gives a magnetic ordering with propagation vector [0, 0, ½] and three magnetically distinct sites for the Fe atoms. This magnetic structure consists of ferromagnetic Fe-sheets perpendicular to the c-axis with the magnetic moments along the [110] direction coupled both ferromagnetic and antiferromagnetically along the c-axis. The magnetic moment values of the three Fe ions are very different evidencing a delicate equilibrium of competing magnetic interactions.

Advanced spectroscopic methods for probing in-gap defect states in amorphous SiNx for charge trap memory applications

Silicon nitride (SiNx) serves as the charge trap layer in current 3D NAND flash memory devices. The precise formation mechanism and electronic structure of localized defect trap states in SiNx remain elusive. Here, we present a refined experimental methodology to elucidate the in-gap defect states and the band gaps in amorphous SiNx thin films. Our approach integrates high-resolution reflection electron energy loss spectroscopy (REELS) and spectroscopic ellipsometry (SE) for comprehensive analysis. By systematical analysis, we aim to provide a robust method for determining in-gap electronic states in SiNx. We investigated two different SiNx films prepared by plasma-enhanced chemical vapor deposition and sputtering. Our analysis revealed several distinct in-gap states and determined band gap energies. This approach not only provide advanced spectroscopic methods to characterize the defect electronic states in SiNx, but also applicable to other large band gap semiconductors or dielectrics to predict device-level characteristics for future devices.

Deciphering promotion of MoP over MoC in Pt catalysts for methanol-assisted water splitting reaction

Molybdenum-based compounds show promising promotion effects on Pt catalysts for energy-relevant catalysis reactions. Herein, a more effective promotion effect of MoP than MoC was found in assisting Pt nanoparticles for methanol-assisted hydrogen generation in light of the strong metal-support interaction and synergistic effect between Pt and MoP/C nanospheres. Electrochemical analyses and theoretical calculations demonstrated that Pt-MoP/C facilitated the oxidation and removal of CO intermediates more effectively than Pt-MoC/C. This enhanced performance was attributed to the distinct 6-coordination environment of hexagonal MoP and the elevated electron density of Mo induced by phosphorus. These structural and electronic features significantly enhanced electron transfer to Pt, thereby creating strong metal-support interaction and synergistic effect to improve the overall catalytic efficiency. Especially, the unique activities of Moδ+ and Moδ- in the MoP modified the surface structure of Pt, lowered the Pt d-band center, and optimized the local chemical state of Pt atoms, which resulted in more optimized adsorption energy and charge transfer capabilities of intermediates. The Pt-MoP/C electrolyzer thus showed both lower cell voltage than that of Pt-MoC/C and Pt/C electrolyzers in water splitting and methanol-assisted water splitting for hydrogen generation. This study offers insightful information about the promotion effect of molybdenum-based compounds in Pt catalyst systems in energy-relevant catalysis reactions.

Mixing Enhancement Mechanism of Liquid Jet in Supersonic Crossflow with Gas Throttling

Numerical and experimental studies were conducted to uncover the physical aspects of a liquid jet injected into a supersonic crossflow with gas throttling systematically. The results were obtained with the inflow conditions of a Mach number of 2.0, a total temperature of 300 K, and a total pressure of 0.55 MPa. The results show that fuel–air mixing is considerably enhanced due to shock-induced flow distortion by adding gas throttling. The strength of downstream backpressure determines the distance of forward movement of the throttling shock wave train and the flowfield structure in the channel. When the mass flux of gas throttling is high, the influence of throttling gas spreads across the expansion section, resulting in significant flow separation in front of the liquid jet. It is found that the spray flashback phenomenon is similar to the flame flashback phenomenon that occurs in the supersonic combustion process under the action of a precombustion shock train. The wall counterrotating vortex pair and induced cavity streamwise vortices are enhanced with the increase of the flux of gas throttling. The relatively high-pressure environment generated by gas throttling promotes the atomization of droplets. As a result, the mixing enhancement mechanism of a liquid jet in a supersonic crossflow with gas throttling is mainly due to the combined effects of 1) the shock waves separating the side wall boundary layer and modifying the local flow state of air in the combustor, which lead to a dramatic increase in fuel–air mixing, and 2) the streamwise vorticity values as well as the residence time resulting from channel blockage elevating.

The role of irradiation-enhanced interstitial diffusion in over-pressurizing fission gas bubbles in UO2

Fission gas bubbles in UO2 nuclear fuel have been observed to exhibit pressures in excess of the equilibrium bubble pressure; however, the cause of bubble over-pressurization has not yet been demonstrated. The mechanical interaction between a bubble and the surrounding matrix or grain boundary depends on the internal pressure of the bubble and local stress state, such that over-pressurized bubbles are thought to be responsible for fragmentation and pulverization, when exposed to a temperature ramp. Here, we investigate the role of U interstitials, produced through irradiation, in over-pressurizing bubbles by using a combined molecular dynamics (MD) and cluster dynamics approach. Firstly, the energies for the capture of interstitials and vacancies by bubbles have been determined from MD as a function of the ratio of gas atoms to vacancies that make up the bubble. Secondly, these reaction energies have been implemented in the cluster dynamics code Centipede to predict bubble over-pressurization as a function of temperature for typical fission rates. It was found that there is a transition from low pressure bubbles (at high temperatures) to high pressure bubbles (at lower temperatures). The cause of this behavior was shown to be the creation of irradiation-induced interstitials that are highly mobile relative to vacancies at low temperature; whereas, vacancies are sufficiently mobile at high temperatures to limit bubble pressures. This result supports the hypothesis that over-pressurized bubbles form during steady-state operation and that this behavior is highly sensitive to the local pellet temperature.

Zr and Y co-doped SrFe0.8Zr0.1Y0.1O3-δ perovskite oxide as a stable, high-performance symmetrical electrode for solid oxide cells

Symmetrical solid oxide cells (SSOCs), which use the same material for both anode and cathode, simplify the cell fabrication process and effectively resist carbon deposition and sulfur poisoning. In this study, Zr, Y co-doped SrFe0.8Zr0.1Y0.1O3-δ (SFZY) perovskite oxide is synthesized and evaluated its properties as an SSOFCs electrode. Density functional theory (DFT) indicates that the local state density of SFZY is lower than that of SrFeO3-δ (SFO). SFZY has good chemical compatibility with La0.8Sr0.2Ga0.83Mg0.17O3−δ (LSGM) electrolyte below cell operating temperature. Zr, Y co-doped SrFe0.8Zr0.1Y0.1O3-δ maintains structural stability in H2 atmosphere. At 750 ℃, the polarization resistance (Rp) of SFZY is 0.11 and 1.06 Ω cm2 in air and hydrogen atmosphere, respectively. During the Rp stability test, SFZY exhibits better stability than that of SrFeO3-δ in air and hydrogen atmosphere. At 750 ℃, the maximum power density of SFZY/LSGM/SFZY fuel cell reaches 420.1 and 258.31 mWcm−2 using H2 and wet C3H8 as fuel, respectively. In electrolytic mode, the current density of SFZY/LSGM/SFZY electrolysis cell reaches -0.55 A cm−2 at 1.3V for electrolysis of pure CO2 at 750 ℃. In summary, SFZY has a great potential as SSOCs electrode.