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We perform detailed potential energy surface explorations of BeM(CO)3− (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt) using both single-reference and multireference-based methods. The present results at the CASPT2(12,12)/def2-QZVPD//M06-D3/def2-TZVPPD level reveal that the global minimum of BeM(CO)3− (M = Co, Rh, Ir) and BePt(CO)3 is a C3v symmetric structure with an 1A1 electronic state, where Be is located in a terminal position bonded to M along the center axis. For other cases, the C3v symmetric structure is a low-lying local minimum. Although the present complexes are isoelectronic with the recently reported BFe(CO)3− complex having a B–Fe quadruple bond, radial orbital-energy slope (ROS) analysis reveals that the highest occupied molecular orbital (HOMO) in the title complexes is slightly antibonding in nature, which bars a quadruple bonding assignment. Similar weak antibonding nature of HOMO in the previously reported BeM(CO)4 (M = Ru, Os) complexes is also noted in ROS analysis. The bonding analysis through energy decomposition analysis in combination with the natural orbital for chemical valence shows that the bonding between Be and M(CO)3q (q = −1 for M = Co, Rh, Ir and q = 0 for M = Ni, Pd, Pt) can be best described as Be in the ground state (1S) interacting with M(CO)30/− via dative bonds. The Be(spσ) → M(CO)3q σ-donation and the complementary Be(spσ) ← M(CO)3q σ-back donation make the overall σ bond, which is accompanied by two weak Be(pπ) ← M(CO)3q π-bonds. These complexes represent triply bonded terminal beryllium in an unusual zero oxidation state. [ABSTRACT FROM AUTHOR]

Mechanical engineering of 2D materials allows continuous and reversible modulation of their electronic and photonic properties. Although photoluminescence (PL) measurement is an effective way to monitor the effects of mechanical forces on 2D semiconductors, there is currently a lack of techniques to enhance PL signals during stress application. This study presents an innovative mechanical engineering approach that integrates a dielectric microsphere as an atomic force microscopy (AFM) probe into a Raman-AFM system. Force–distance curve tests and COMSOL simulations were performed to analyze and estimate the compressive stress exerted by the microsphere. Importantly, the PL signals of transition metal dichalcogenides subjected to microsphere probe's force were enhanced and reveal distinct mechanical responses depending on the substrate rigidity: compressive pressures for rigid substrates and tensile strains for flexible ones. Notably, this strategy not only amplifies spectral signals in real time but also achieves fine stress modulation in the precise targeted material region, demonstrating its superiority in sensitive mechanical engineering applications. Our work offers a new avenue for the deliberate design of mechanical strains in 2D materials, which is crucial for optimizing the performance of related devices. [ABSTRACT FROM AUTHOR]

Some spinel chromium oxides with the chemical formula ACr2O4 exhibit magnetic-induced multiferroicity due to the special spiral spin order. However, because of the relatively low temperature of the ordered spiral phase, this kind of multiferroicity generally displays a limited coexistence of magnetic and ferroelectric orders in a narrow temperature range. The Jahn–Teller (JT) effect, serving as a crucial link between charge and orbit degrees of freedom, can facilitate efficient modulation of multiferroic properties. In this work, Ni1−xCuxCr2O4 (0 ≤ x ≤ 0.2) series are synthesized by occupying the same Wyckoff site with two kinds of JT ions. The microstructure and JT distortion can be distinctly influenced by varying the doping level of Cu2+ ions. Particularly, Ni0.85Cu0.15Cr2O4 (x = 0.15) presents the pronounced JT distortion, accompanied by observation of dielectric anomaly at ∼78 K, resulting from spin–orbit coupling. This implies that the JT effect can significantly promote the contribution of spin–orbit coupling in magnetoelectric correlation. Moreover, the magnetodielectric effect induced by intrinsic magnetoelectric coupling is confirmed in Ni0.85Cu0.15Cr2O4 over a wide temperature range of 10–200 K, which is much higher than the Néel temperature of ∼85 K. It indicates that spin–orbit coupling based on the JT effect could overcome the constraint of magnetic order to achieve effective control on electric polarization performance under an applied magnetic field, thereby showing broad application prospects. [ABSTRACT FROM AUTHOR]

In the recently discovered proton-coupled energy transfer (PCEnT) mechanism, the transfer of electronic excitation energy between donor and acceptor chromophores is coupled to a proton transfer reaction. Herein, we develop a general theory for PCEnT and derive an analytical expression for the nonadiabatic PCEnT rate constant. This theory treats the transferring hydrogen nucleus quantum mechanically and describes the PCEnT process in terms of nonadiabatic transitions between reactant and product electron–proton vibronic states. The rate constant is expressed as a summation over these vibronic states, and the contribution of each pair of vibronic states depends on the square of the vibronic coupling as well as the spectral convolution integral, which can be viewed as a generalization of the Förster-type spectral overlap integral for vibronic rather than electronic states. The convolution integral also accounts for the common vibrational modes shared by the donor and acceptor chromophores for intramolecular PCEnT. We apply this theory to model systems to investigate the key features of PCEnT processes. The excited vibronic states can contribute significantly to the total PCEnT rate constant, and the common modes can either slow down or speed up the process. Because the pairs of vibronic states that contribute the most to the PCEnT rate constant may correspond to spectroscopically dark states, PCEnT could occur even when there is no apparent overlap between the donor emission and acceptor absorption spectra. This theory will assist in the interpretation of experimental data and will guide the design of additional PCEnT systems. [ABSTRACT FROM AUTHOR]

Inert gases (e.g., He and Xe) can exhibit chemical activity at high pressure, reacting with other substances to form compounds of unexpected chemical stoichiometry. This work combines first-principles calculations and crystal structure predictions to propose four unexpected stable compounds of CH4Xe3, (CH4)2Xe, (CH4)3Xe, and (CH4)3Xe2 at pressure ranges from 2 to 100 GPa. All structures are composed of isolated Xe atoms and CH4 molecules except for (CH4)3Xe2, which comprises a polymerization product, C3H8, and hydrogen molecules. Ab initio molecular dynamics simulations indicate that pressure plays a very important role in the different temperature driving state transitions of CH4–Xe compounds. At lower pressures, the compounds follow the state transition of solid–plastic–fluid phases with increasing temperature, while at higher pressures, the stronger Xe–C interaction induces the emergence of a superionic state for CH4Xe3 and (CH4)3Xe2 as temperature increases. These results not only expand the family of CH4–Xe compounds, they also contribute to models of the structures and evolution of planetary interiors. [ABSTRACT FROM AUTHOR]

Cobalt oxides are known for their excellent heat transfer properties. The main component of cobalt oxides is the CoO2 monolayer, which exhibits high-temperature superconductivity caused by strong electron–phonon coupling (EPC). We here systematically investigate the structural stability, electronic structure, and magnetism of the CoO2 monolayer using first-principles and Monte Carlo simulations. On this basis, we further study the changes in the spin energy gap, magnetic axis direction, and other properties of the CoO2 monolayer with the changes in carrier concentration. By appropriately doping the CoO2 monolayer with holes, the magnetic axis direction of the CoO2 monolayer can be reversed, thereby enhancing its potential application in the field of spin electronic devices. Monte Carlo simulation is used to study the regulation of different factors on the magnetothermal properties of the CoO2 monolayer. Through the analysis of physical parameters such as Curie temperature (TC) and bandgap, we find that the appropriate carrier concentration and magnetic field can not only regulate the magnetothermal properties of materials but also further improve the efficiency of materials in low-temperature environments. [ABSTRACT FROM AUTHOR]

The surface properties of nickel-based alloys with different alloying compositions against aggressively corrosive species were systematically evaluated by using the segregated and non-segregated models designed through first-principles calculations. The presence of typical VIB alloying elements such as chromium (Cr), molybdenum (Mo), and tungsten (W) elements near the nickel surface was identified to significantly enhance the surface adsorption of water molecules (H2O) and their decomposed products (OH, O, and H). The doping patterns and surface electronic structures were found to determine the adsorption diversity of these substances. Consequently, adsorbates containing oxygen were likely to induce the segregation tendencies of these selected alloying elements from the deep area of nickel toward the top-most surface layer (TSL). The electrode potential shifts of the surface Ni atom in the designed alloying systems, compared to the bare Ni (111) surface, were further calculated to identify the beneficial electrochemical performance of alloy surfaces in the absence/presence of various adsorbates. In vacuum, the locations of these alloying elements in the near-surface layers would more increase the electrode potential shifts, thereby delaying the dissolution of Ni atoms from metal substrates. Nevertheless, the presence of adsorbates led to notably negative electrode potential shifts for the Ni (111) surface, among which the decomposed products (hydroxyl and oxygen) were of the most passive effects on corrosion behavior of nickel. The detrimental effects of these adsorbates on surface stability would be effectively alleviated with the aid of atomic VIB alloying elements of nickel-based alloys, especially W segregation to the TSL regardless of the pH in aqueous environments. [ABSTRACT FROM AUTHOR]

Extensive experimental and computational studies have demonstrated outstanding physical and chemical properties of the novel materials of compositionally complex carbides (CCCs), enabling their promising applications in advanced fission and fusion energy systems. This perspective provides a comprehensive overview of radiation damage behavior reported in the literature to understand the fundamental mechanisms related to the impact of multi-principal metal components on phase stability, irradiation-induced defect clusters, irradiation hardening, and thermal conductivity of compositionally complex carbides. Several future research directions are recommended to critically evaluate the feasibility of designing and developing new ceramic materials for extreme environments using the transformative "multi-principal component" concept. Compared to the existing materials for nuclear applications including stainless steels, nickel alloys, ZrC, SiC, and potentially high-entropy alloys, as well as certain other compositionally complex ceramic families. CCCs appear to be more resistant to amorphization, growth of irradiation defect clusters, and void swelling. [ABSTRACT FROM AUTHOR]

Isotropic materials are required to adhere to various mechanical principles due to their limited thermal stability. For instance, it is essential for Poisson's ratio to be within the range of −1 to 0.5, and the longitudinal wave velocity must exceed the transverse wave velocity. Nevertheless, perfect crystals, as anisotropic materials, have the ability to defy conventional rules. Through the integration of high-throughput processes and first-principles calculations, a comprehensive exploration of known materials was conducted, resulting in the establishment of a database featuring an extreme anisotropic mechanism. This included the identification of abnormal Poisson's ratios (with the directional Poisson's ratio ranging from −3.00 to 3.67), the discovery of extreme negative linear compressibility, the determination of the upper and lower limits of the sound velocity, and other associated properties. Several materials with abnormal Poisson's ratios (<−1 or >0.5) were listed, and their peculiar mechanical behavior, wherein the volume decreased counterintuitively with uniaxial tension, was discussed. Finally, this study focused on the velocities of longitudinal and transverse waves, with specific emphasis on materials exhibiting transverse wave velocities that exceeded the longitudinal wave velocities. [ABSTRACT FROM AUTHOR]

In this research, we propose a simple and novel graphene-black phosphorus composite structure. Through the coupling mechanism of bright–bright mode, four layers of graphene and one layer of black phosphorus produce a quadruple plasmon-induced transparency (PIT) effect. The response of the proposed structure to the angle of polarized light is investigated, and it is found that the sensitivities of graphene and black phosphorus to the polarization angle of light are different. In addition, the dynamic regulation of PIT by the Fermi level of graphene and the carrier concentration of black phosphorus are discussed. The modulation depths of the fivefold optical switching are 96%, 99%, 87%, 93%, and 80%, respectively. The quadruple PIT can also be converted into triple PIT, in which single, dual, or triple optical switching are realized, respectively. Finally, with the change in the refractive index of the environment medium, the sensitivity response of the proposed structure is as high as 4.790 THz⋅RIU−1. We believe that this research will contribute to the development of optical switches, modulators, and sensors. [ABSTRACT FROM AUTHOR]

The impacting phenomenon of nanodroplets has received much attention due to their importance in various industrial applications. The oblique impingement of single droplets is well understood; however, the effect of oblique angle on impacting the dynamics of multiple droplets at the nanoscale is very limited. To address this gap, we perform molecular dynamics (MD) simulations to study the impacting dynamics of binary nanodroplets with various oblique angles (αob) and Weber numbers (We). Using MD simulations, we directly capture the detailed morphological evolution of the impacting binary droplets with various given conditions. Compared to the oblique impingement of a single droplet, the evolution of impacting binary droplets involves two novel dynamic characteristics: the asymmetric dynamics with droplet preferential spreading in the y direction and the rotating of the coalescing droplet. The mechanisms underlying are well studied. The asymmetric dynamics is a result of the velocity gradient of the outer edge of the spreading droplet, and the rotating effect is due to the change in angular momentum induced by surface force. The analysis and study of these phenomena have never been mentioned in previous studies of single droplet. Finally, we investigate the effect of αob and We on normalized moving distance (L/Dsin) and contact time (tc). This work paves the way for offering a comprehensive understanding of the oblique impingement of binary nanodroplets. [ABSTRACT FROM AUTHOR]

In this work, spin transport in ferroelectric tunnel junctions with composite barriers and magnetic electrodes is investigated theoretically using spin-dependent screening theory. The shape of the insulator barrier and the electronic structure of the ferromagnetic electrode inevitably affect the spin transport properties. Interestingly, we find that when the Fermi level approaches the bottom of the minority-spin band of the electrode, an approximately ±100% bidirectional spin-filtering effect can be realized due to the included exchange potential with an appropriate electronic band structure of electrodes. Additionally, electrically induced magnetic reconstruction would occur on the electrode surface due to spin-dependent band bending. Our study significantly deepens the current understanding of spin-dependent screening on metal surfaces and at metal/ferroelectric interfaces and provides a feasible method for achieving the interface magnetoelectric effect. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) transition metal dichalcogenides have emerged as promising quantum functional blocks benefitting from their unique combination of spin, valley, and layer degrees of freedom, particularly for the tremendous flexibility of moiré superlattices formed by van der Waals stacking. These degrees of freedom coupled with the enhanced Coulomb interaction in 2D structures allow excitons to serve as on-chip information carriers. However, excitons are spatially circumscribed due to their low mobility and limited lifetime. One way to overcome these limitations is through the coupling of excitons with surface plasmon polaritons (SPPs), which facilitates an interaction between remote quantum states. Here, we showcase the successful coupling of SPPs with interlayer excitons in molybdenum diselenide/tungsten diselenide heterobilayers. Our results indicate that the valley polarization can be efficiently transferred to SPPs, enabling preservation of polarization information even after propagating tens of micrometers. [ABSTRACT FROM AUTHOR]

The introduction of metasurfaces has renewed Snell's law, and the metasurfaces can manipulate sound waves flexibly. In this paper, a coding metasurface with a simple and adjustable coding unit for sound wave transmission is proposed. By changing the orientation of a movable part in a fixed structure, conversion is achieved between two types of units with a phase difference of 180° and high transmittance (>75%). By combining the two types of units, the phases of sound waves can be regulated dynamically. Structural simulations are performed using finite-element software, and the beam splitting of the transmitted sound wave is verified by theoretical analysis and experiments under plane wave incidence in the frequency range of 4.7–5.7 kHz. In addition, the two types of units are used to design a coding Fresnel lens, and its simulated focusing performance is verified by experiments at 4.7–5.7 kHz. [ABSTRACT FROM AUTHOR]

2D lateral heterostructures possess atomically sharp lateral interfaces, while understanding of their ultrafast photocarrier dynamics from a spatiotemporal viewpoint is rather elusive. In this study, we have investigated the spatiotemporal evolution of photocarrier dynamics across the 1D lateral interface of a WS2–ReS2 2D lateral heterostructure utilizing femtosecond laser pump–probe. The nontrivial band offset across the 1D lateral interface markedly mediates the spatiotemporal photocarrier transfer and transport processes. Subsequently, a hole accumulation region on the WS2 side and an electron accumulation region (1DEG) on the ReS2 side have been spatially identified by correlating ultrafast photocarrier signals. The measured width of the unilateral depletion region is 1360 ± 160 nm. Our work has provided substantial insights into mediated photocarrier dynamics in the 2D lateral heterostructure, which will benefit explorations in 2D interfacial physics and 2D lateral optoelectronic devices. [ABSTRACT FROM AUTHOR]

In this work, we demonstrate a hydrogen-terminated diamond (H-diamond) field-effect transistor (FET) with Al2O3/CeB6 gate materials. The CeB6 and Al2O3 films have been deposited by electron beam evaporation technique, sequentially. For the 4/8/12/15 μm gate length (LG) devices, the whole devices demonstrate distinct p-type normally off characteristics, and all the threshold voltage are negative; all the absolute values of leakage current density are 10−4 A/cm2 at a VGS of −11 V, exhibiting a relatively low leakage current density compared with CeB6 FETs, and this further demonstrates the feasibility of the introduction of Al2O3 to reduce the leakage current density; the maximum drain–source current density is −114.6, −96.0, −80.9, and −73.7 mA/mm, which may be benefited from the well-protected channel. For the 12 μm LG devices, the saturation carrier mobility is 593.6 cm2/V s, demonstrating a good channel transport characteristic. This work may provide a promising strategy for the application of normally off H-diamond FETs significantly. [ABSTRACT FROM AUTHOR]

In this study, low-cost laser marker ablation of vanadium-coated glass was adopted to prepare self-cleaning, anti-reflective, and anti-fog micro-nano structures on its surface. The surface had a hierarchical micro-nano structure composed of a quasi-periodic microstructure and ∼100 nm-sized worm-like clusters interspersed with dispersed nanoparticles. The solar spectrum (AM 1.5) weighted average transmission of treated glass was enhanced by 3.87% over control glass in the wavelength range of 400–1100 nm. Importantly, the water contact angle of the laser-treated samples achieved and maintained 0° for a duration of 25 days, and the laser-treated samples achieved and maintained excellent anti-fog performance for 150 days. The antifog performance degraded substantially afterward, though was still noticeable compared to the reference even after 428 days of storage in the laboratory. Furthermore, co-achievement of exceptional self-cleaning anti-fog performance and broadband transmission enhancement through laser treatment of glass has rarely been previously reported. [ABSTRACT FROM AUTHOR]

The micro-discharge effect limits the development of high-frequency microwave power components to miniaturization and integration. Therefore, it has become a focus of research to effectively suppress the micro-discharge effect, increase the micro-discharge threshold, and strengthen the environmental stability of high-frequency microwave devices. In this study, different elemental ratios of carbon (C)/silver (Ag)/titanium (Ti) composite films were obtained by multi-target magnetron co-sputtering technology and then systematically analyzed for micro-discharge effects. When the doping ratio of C/Ag/Ti was 3.538/1/0.013, the corresponding maximum secondary electron emission coefficient (δmax) decreased to 1.01 owing to the suppression of secondary electron emission by the increase in the content of sp2 hybrid bond. The micro-discharge threshold of Ku band waveguide filters coated with moderate C/Ag/Ti composite films showed an optimal performance of 10 000−12 500 W, which was increased by approximately 20 times. Moreover, the microstructure of the composite films exhibited higher density and flatness with a tiny increase in the titanium doping ratio, representing good environmental stability. Thus, the effective suppression of the secondary electron emission yield, significant improvement in the micro-discharge threshold, and enhancement of the environment stability of microwave components could be realized simultaneously by reasonably controlling the content of titanium in silver and titanium co-doped carbon-based composite films. [ABSTRACT FROM AUTHOR]

All-inorganic CsPbI2Br inverted perovskite solar cells (PSCs) have drawn increasing attention because of their outstanding thermal stability and compatible process with tandem cells. However, relatively low open circuit voltage (Voc) has lagged their progress far behind theoretical limits. Herein, we introduce phenylmethylammonium iodide and 4-trifluoromethyl phenylmethylammonium iodide (CFPMAI) on the surface of a CsPbI2Br perovskite film and investigate their passivation effects. It is found that CFPMAI with a –CF3 substituent significantly decreases the trap density of the perovskite film by forming interactions with the under-coordinated Pb2+ ions and effectively suppresses the non-radiative recombination in the resulting PSC. In addition, CFPMAI surface passivation facilitates the optimization of energy-level alignment at the CsPbI2Br perovskite/[6,6]-phenyl C61 butyric acid methyl ester interface, resulting in improved charge extraction from the perovskite to the charge transport layer. Consequently, the optimized inverted CsPbI2Br device exhibits a markedly improved champion efficiency of 14.43% with a Voc of 1.12 V, a Jsc of 16.31 mA/cm2, and a fill factor of 79.02%, compared to the 10.92% (Voc of 0.95 V) efficiency of the control device. This study confirms the importance of substituent groups on surface passivation molecules for effective passivation of defects and optimization of energy levels, particularly for Voc improvement. [ABSTRACT FROM AUTHOR]

The theory-led prediction of LaBeH8, which has a high superconducting critical temperature (Tc) above liquid nitrogen under a pressure level below 1 Mbar, has been experimentally confirmed. YBeH8, which has a structural configuration similar to that of LaBeH8, has also been predicted to be a high-temperature superconductor at high pressure. In this study, we focus on the structural phase transition and superconductivity of YBeH8 under pressure by using first-principles calculations. Except for the known face-centered cubic phase of Fm 3 ̄ m, we found a monoclinic phase with P 1 ̄ symmetry. Moreover, the P 1 ̄ phase transforms to the Fm 3 ̄ m phase at ∼200 GPa with zero-point energy corrections. Interestingly, the P 1 ̄ phase undergoes a complex electronic phase transition from semiconductor to metal and then to superconducting states with a low Tc of 40 K at 200 GPa. The Fm 3 ̄ m phase exhibits a high Tc of 201 K at 200 GPa, and its Tc does not change significantly with pressure. When we combine the method using two coupling constants, λopt and λac, with first-principles calculations, λopt is mainly supplied by the Be–H alloy backbone, which accounts for about 85% of total λ and makes the greatest contribution to the high Tc. These insights not only contribute to a deeper understanding of the superconducting behavior of this ternary hydride but may also guide the experimental synthesis of hydrogen-rich compounds. [ABSTRACT FROM AUTHOR]

While existing research has explored control strategies in multi-dimensional fields, the interconnectedness between electromagnetic and vibrational fields remains relatively uncharted. To explore this intersection and harness its potential, we propose an intelligent programmable metasurface that modulates electromagnetic fields based on vibration intensity information. This paper introduces a groundbreaking approach that synergizes the physical fields of mechanical (vibrational) waves with electromagnetic waves, facilitating the detection and manipulation of information from both fields. By combining a programmable metasurface, vibration sensors, and microcontroller units, we have achieved regulation of the electromagnetic field through utilization of vibration intensity information. In this work, we have introduced six coding patterns that facilitate dual-beam scanning with variable deflection angles. A 20 × 20 metasurface is fabricated and measured, and the measured results are in good agreement with the simulated results. This research opens a new avenue for manipulating electromagnetic waves. Furthermore, the findings have the potential to impact a wide range of fields, including building structuralhealth monitoring, industrial production, mechanical equipment monitoring, and earthquake monitoring. [ABSTRACT FROM AUTHOR]

block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications. [ABSTRACT FROM AUTHOR]

We performed a series of molecular dynamics simulations on monodisperse polymer melts to investigate the formation of shear banding. Under high shear rates, shear banding occurs, which is intimately accompanied by the entanglement heterogeneity. Interestingly, the same linear relationship between the end-to-end distance Ree and entanglement density Z is observed at homogeneous flow before the onset of shear banding and at the shear banding state, where Ree ∼ ln ( W i 0.87 ) − ξ 0 Z is proposed as the criterion to describe the dynamic force balance of the molecular chain in flow with a high rate. Deviating from this relation leads to a force imbalance and results in the emergence of shear banding. We establish a scaling relation between the disentanglement rate Vd and the Weissenberg number Wi as V d ∼ W i 0.87 for stable flow in homogeneous shear and shear banding states. The formation of shear banding prevents chains from further stretching and disentanglement. The transition from homogeneous shear to shear banding partially dissipates the increased free energy from shear and reduces the free energy of the system. [ABSTRACT FROM AUTHOR]

Rare-earth nickelates (RENiO3: RE≠La) exhibit metal–insulator transition (MIT) properties that enable potential applications, such as critical temperature resistance thermistors, optoelectronic switches, and correlated logical devices. Nevertheless, their abrupt structural distortion across MIT results in mechanical stresses and forms microcracks within the bulk RENiO3, and this irreversibly reduces their resistive change during MIT that further impedes their practical applications. Herein, we demonstrate a compositing strategy that simultaneously improves the MIT performances and mechanical strength of RENiO3 by introducing a secondary phase of perovskite oxides with similar lattice parameters and high resistivity. Despite its much higher resistivity compared to RENiO3 (e.g., RE = Sm or Pr), introducing the LaMnO3 compositing phase under high oxygen pressure surprisingly reduces the matrix resistivity. Furthermore, such a compositing process (e.g., 20% LaMnO3) also effectively improves the mechanical strength of RENiO3 by eight times. Such counterintuitive variations are attributed to the similar structure and lattice parameter between RENiO3 and the perovskite composites that modify the grain boundary. As a result, the resistive change is more abrupt across MIT owing to the reduction in the resistivity associated with the grain boundary, while the defect generation and propagation are also suppressed that improves the mechanical properties. This further pave the way to the application of bulk RENiO3 as discrete devices in correlated electronics. [ABSTRACT FROM AUTHOR]

The formation of angulon, stemming from the rotor (molecule or impurity), rotating in the quantum many-body field, adds a new member to the quasi-particles' family and has aroused intense interest in multiple research fields. However, the analysis of the coupling strength between the rotor and its hosting environment remains a challenging task, both in theory and experiment. Here, we develop the all-coupling theory of the angulon by introducing a unitary transformation, where the renormalization of the rotational constants for different molecules in the helium nanodroplets is reproduced, getting excellent agreement with the experimental data collected during the past decades. Moreover, the strength of molecule-helium coupling and the effective radius of the solvation shell co-rotating along with the molecular rotor could be estimated qualitatively. This model not only provides significant enlightenment for analyzing the rotational spectroscopy of molecules in the phononic environment, but also provides a new method to study the transfer of the phonon angular momentum in the angulon frame. [ABSTRACT FROM AUTHOR]

The measurement of the pole axis deviation angle of superconducting magnetic levitation rotors plays a crucial role in the field of high-precision navigation. This article conducts theoretical analysis and experimental research on the diffuse reflection intensity modulation principle of optical fiber sensors and the ideal diffuse reflection modulation model under ideal conditions. First, the structural distribution of optical fiber sensors is presented, and the principle of measuring the polar deviation angle of superconducting magnetic levitation rotors is analyzed. Then, based on the diffuse reflection intensity modulation principle, an optical fiber intensity modulation model for ideal superconducting magnetic levitation rotors is established. The correctness of this model was verified through simulation and calibration experiments, and the error between the simulation and experimental results was less than 8%. [ABSTRACT FROM AUTHOR]

Aquatic organisms are known for their ability to generate efficient propulsion with low energy expenditure. While existing research has sought to leverage bio-inspired structures to reduce energy costs in underwater robotics, the crucial role of control policies in enhancing efficiency has often been overlooked. In this study, we optimize the motion of a bio-mimetic robotic fish using deep reinforcement learning (DRL) to maximize propulsion efficiency and minimize energy consumption. Our novel DRL approach incorporates extended pressure perception, a transformer model processing sequences of observations, and a policy transfer scheme. Notably, significantly improved training stability and speed within our approach allow for end-to-end training of the robotic fish. This enables agiler responses to hydrodynamic environments and possesses greater optimization potential compared to pre-defined motion pattern controls. Our experiments are conducted on a serially connected rigid robotic fish in a free stream with a Reynolds number of 6000 using computational fluid dynamics simulations. The DRL-trained policies yield impressive results, demonstrating both high efficiency and propulsion. The policies also showcase the agent's embodiment, skillfully utilizing its body structure and engaging with surrounding fluid dynamics, as revealed through flow analysis. This study provides valuable insights into the bio-mimetic underwater robots optimization through DRL training, capitalizing on their structural advantages, and ultimately contributing to more efficient underwater propulsion systems. [ABSTRACT FROM AUTHOR]

Planar hexacoordination (ph) is only rarely reported in the literature. So far, only a few neutral and cationic molecules possessing phE (E = C, Si, B, Al, Ga) in the most stable isomer are predicted theoretically. Present electronic structure calculations report hitherto unknown anionic planar hexcoordinate beryllium and magnesium, phBe/Mg, as the most stable isomer. Global minimum searches show that the lowest energy structure of BeC6M3− (M = Al, Ga) and MgC6M3− (M = Ga, In, Tl) is the D3h symmetric phBe/Mg clusters, where beryllium/magnesium is covalently bonded with six carbon centers and M is located in a bridging position between two carbon centers. These global minimum phBe/Mg clusters are highly kinetically stable against isomerization, facilitating the experimental confirmation by photoelectron spectroscopy. Noteworthy is the fact that the phBe/Mg center is linked with carbon centers through three 7c–2e delocalized σ bonds and three 7c–2e π bonds, making the cluster double aromatic (σ + π) in nature. The bonding between the Be/Mg and outer ring moiety can be best expressed as an electron-sharing σ-bond between the s orbital of Be+/Mg+ and C6M32− followed by three dative interactions involving empty pπ and two in-plane p orbitals of Be/Mg. Furthermore, Lewis basic M centers of the title clusters can be passivated through the complexation with bulky Lewis acid, 9-boratriptycene, lowering the overall reactivity of the cluster, which can eventually open up the possibility of their large-scale syntheses. [ABSTRACT FROM AUTHOR]

The correction of chromatic aberration and achievement of high numerical aperture (NA) are two main issues for the realistic application of metalenses in imaging and display systems. In this work, we design a broadband achromatic metalens (BAM) with high NA, which is composed of hybrid all-dielectric meta-atoms in the visible region. By simultaneously and independently manipulating the geometric phase and propagation phase, meta-atoms can focus the incident lights on the same spot. Besides, a large phase compensation can be obtained through the variation in structural parameters of the hybrid meta-atom, which is essential to achieve high-NA BAM. For demonstration, the achromatic metalens with NA of 0.68 over the spectrum from 420 to 700 nm is numerically simulated. The metalens possessing high NA, broad bandwidth, and diffraction-limited achromatic focusing performance can be potentially applied in the field of imaging, spectroscopy, display, etc. [ABSTRACT FROM AUTHOR]

Surface magneto-plasmon (SMP) sensors have attracted continuous attention due to their field enhanced signal-to-noise ratios, sensitivities, and detection limits. Although many progresses have been achieved in the nanodots, nanorods, or nanodiscs, few studies have been conducted on films containing arrays of nanopores or nanoholes. SMP sensors based on arrays of nanopores could be much more promising for future ultrasensitive optical detectors since they can couple the SMP enhancement with Fabry–Pérot interference of nanopores for high-performance resonator sensors that can be further tuned under a magnetic field. We, thus, propose a high-performance SMP sensor based on the magneto-optical Kerr effect (MOKE) of films containing a square array of Au–Co double-layer nanopores on the Au film substrate or SMP-MOKE sensor. The local electric field around the magneto-plasmon arrays of nanopore photonic crystals can be greatly enhanced by applying an external magnetic field due to their magneto-optical activity and excitation of high-quality surface plasmon resonances. Multi-physics coupling simulations and validation by COMSOL on the structure-dependent optical properties suggest that the proposed SMP-MOKE sensor has a high sensitivity of 711 nm/Refractive Index Units (RIUs) and a figure of merit (FOM) of the order of 105 RIU−1, which is an order of magnitude greater than the best grating-type sensors, to the best of our knowledge. Our results shall facilitate the theoretical design for the future fabrication of ultra-sensitive sensors or resonators with excellent FOM and reliability for air-quality monitoring or chemical sensing, etc. [ABSTRACT FROM AUTHOR]

Reconfigurable coupled-resonator elastic waveguides are formed using defects composed of threaded rods, fixed with nuts and attached to a perforated two-dimensional phononic crystal slab. The resonant frequency of the defect can be tuned continuously within a complete phononic bandgap by adjusting the length of the threaded rod. Straight waveguides are formed from a line of defects. Phononic circuits are created by coupling three parallel straight waveguides. Through precise manipulation of the length of the threaded rod assembly, frequency demultiplexing of Lamb waves is achieved. Numerical and experimental results are found to be in good agreement. This work is of significance for the practical design of phononic devices including reconfigurable circuits. [ABSTRACT FROM AUTHOR]

Coarsening is a metallurgical process that is related to solute transmission and system energy decrease. However, for the coarsening behavior of the L12 precipitate in high-entropy alloys, the influence of moving boundary is still an open question. Here, we found the moving boundary accelerates the discontinuous coarsening of L12 phase. The multiple defects-accelerated diffusion and continual particle-capturing ability of the moving boundary provide a high-efficiency solute transport for the fast-coarsening kinetics of L12 phase. In addition, a boundary-encountered assisted precipitate formation mechanism is also validated in the recrystallized area. [ABSTRACT FROM AUTHOR]

Chirality hold broad applications in life sciences, quantum devices, and various other areas. Traditionally, molecular chirality can be characterized by using steady-state circular dichroism spectroscopy. However, the techniques that can characterize excited state chirality are progressively capturing the public interest as it can provide the dynamic information for chirality generation and transfer. In this review, we focus on the theoretical background and the developmental history of femtosecond time-resolved circular dichroism spectroscopy (TR-CD) techniques around the world. Additionally, we provide examples to showcase the utility of these techniques in the analysis of the dynamical molecular chemical structures, the investigation of molecular chirality generation, and the detection of electron spin dynamics in semiconductor quantum dots. [ABSTRACT FROM AUTHOR]

Anti-ambipolar transistors (AATs) are the leading platform for the paradigm shift from binary to multi-valued logic (MVL) circuits, increasing circuit integration density and data processing capacity. However, most AATs with p–n heterojunctions present limited controllability of the transconductance peak, which is key to MVL operation. Here, we report optically configurable AAT/bi-AAT photoresponses implemented with an InSe field-effect transistor for potential MVL operations. The charge trapping and detrapping processes incorporated with manually introduced trap states form the AAT peaks. Furthermore, leveraging a symmetric device configuration, the dark current is significantly suppressed, and AAT photoresponses are highlighted. Contributed by two pathways of trap states, the AAT/bi-AAT photoresponses are switchable by incident optical wavelength. This dependence facilitates optical wavelength to be one of the logic inputs for MVL, based on which we propose circuit-free ternary logic gates in a single device that can achieve more than ∼ 6 and ∼ 19 times improved data density (1 bit per transistor) for NMAX and XNOR, compared with such circuits in a traditional binary design. This work realizes optically controlled AAT photoresponses, paving the way to exploit optical wavelength as a new degree of freedom in MVL computing, offering a route toward ultra-high-density, ultra-low-power, and optically programmable optoelectronic integrated circuits. [ABSTRACT FROM AUTHOR]

The temporal electrical performance of a 63NiO/ZnO integrated betavoltaic battery is examined. Utilizing first-principles calculations combined with Monte Carlo simulations, we study the energy band structure and density of states of 63NiO, particularly when 63Ni undergoes a 12.5% decay. Our findings reveal that, when the 63NiO layer is 4 μm thick, the decay's impact is akin to substitution doping. Leveraging this insight, we employed Silvaco ATLAS software to simulate the time-dependent short-circuit current, open-circuit voltage, maximum output power, and energy conversion efficiency of the 63NiO/ZnO integrated betavoltaic battery. These results were compared with those of a NiO/ZnO separate betavoltaic battery. At 6.93 years, the maximum output power of the integrated and separate devices was found to be 10.19 and 9.77 nW/cm2, respectively, corresponding to 8.67% and 88.79% of their initial values. Notably, prior to this point, the integrated device exhibited significantly superior performance; at 4.58 years, it demonstrated 2.28 times higher maximum output power compared to the separate device, followed by only a slight difference in performance thereafter. [ABSTRACT FROM AUTHOR]

Polar discontinuities occur in oxide heterostructures due to varying net charges in the sub-unit cell layers. These polar discontinuities lead to structural reconstruction and often create diverse functionalities. This work constructs polar discontinuous in La0.67Sr0.33MnO3/SrCuO2 (LSMO/SCO) heterostructures on a (001)-orientated SrTiO3 (STO) substrate under different configurations. By changing the growth order of LSMO and SCO, we found two different compensating mechanisms for polar discontinuity. When LSMO is grown on SCO, interfacial polarity discontinuities result in the generation of a large number of oxygen vacancies within the LSMO film. Thus, the LSMO magnetism deteriorates. For the SCO/LSMO/SCO trilayer, the SCO capping layer can recover the LSMO magnetism. The scanning transmission electron microscope results show an atomic reconstruction at the SCO-on-LSMO interface and several oxygen vacancies at the SrO sublayer. The interface reconfiguration releases the polar energy, thereby inhibiting the generation of oxygen vacancies and improving the ferromagnetism of the LSMO film. Our work studies the impact of polar discontinuity at the interface, providing insights into the effects of interface polar discontinuities on functional materials. [ABSTRACT FROM AUTHOR]

The quasi-2D Dion–Jacobson perovskite exhibits significant photophysical properties and potential applications. However, the insufficient exciton energy transfer leads to nonradiative recombination that seriously hinders charge transport. Here, an efficient energy transfer is achieved by incorporating the alkali metal, which not only constrains the nucleation of high-n phases and promotes the growth of the middle-n phases but also optimizes the phase distribution and the crystal orientation to promote carrier transport. We achieve a green amplified spontaneous emission with a low threshold of 28.5 μJ/cm2 and a vertical-cavity laser operating in a single-mode configuration with a linewidth of 0.96 nm. [ABSTRACT FROM AUTHOR]

We report in this Letter a geometric similarity of threshold radio frequency (RF) power absorbed by the helicon wave coupled mode in argon helicon discharge. Helicon plasma was excited by a half-helical antenna in tubes of different radii at a pressure of 0.3 Pa. Plasma density was measured by using a Langmuir probe, and wave structure was measured by a B-dot probe. The results show that the threshold powers for triggering helicon wave mode are proportional to the tube cross sections, and the plasma densities at the transition point are the same, indicating a geometric scaling law between the RF power and the tube size. This similarity of threshold power might provide a comparison of results in different systems. [ABSTRACT FROM AUTHOR]

We present the generation of well-collimated gamma photons and pairs with extrinsic transverse orbital angular momentum (TOAM) through the head-on collision of an intense spatiotemporal optical vortex (STOV) pulse carrying intrinsic TOAM and a high-energy electron beam. It is found that the TOAM of STOV pulse remains almost unchanged, and the TOAM is conserved in the center-of-mass frame. Moreover, there exhibits a duality for particles TOAM in the CMF and laboratory frame when the initial location of high-energy electron beam is different. Furthermore, the TOAM of gamma photons in the CMF increases while that of positrons decreases as the topological charge of STOV pulse increases, whereas in the LF, the TOAM of both gamma photons and positrons decreases. The result under the same pulse intensity is better than that under the same pulse energy. The increase in the initial energy of high-energy electrons leads to an enhancement of the TOAM of both gamma photons and positrons in both frames. Gamma photons and electrons/positrons with TOAM as a new degree of freedom may have extensive applications in optical communication, astrophysics, nanomaterials, and other fields. [ABSTRACT FROM AUTHOR]

Numerical simulation of fluid flow is a long-standing challenge across many physical application domains, including engineering, climate, and the physical science. There has been a surge of interest in high order schemes aimed at improving simulation accuracy on coarse grids. However, for high-dimensional fluids, the computational cost escalates with the number of dimensions involved. In this paper, we propose a deep learning-based approach to accelerate the numerical computation and further improve the accuracy in simulating three-dimensional (3D) compressible fluids which can be described by Eulerian equations. The proposed work utilizes 3D Euler transformer networks to learn the interpolation coefficients for cell boundaries, which are applied to approximate the boundary fluxes of fluid on coarser grids. Benefiting from learning features of high-resolution fluid flow, our learned interpolation method yields finer performance on coarse grids, thereby accelerating the fluid simulations and improving the numerical accuracy. The numerical experiments confirm that the proposed method improves performance in inference of coarse-grained dynamics. [ABSTRACT FROM AUTHOR]

In order to better study the imaging characteristics of high-speed moving targets in atmospheric turbulence, it is necessary to solve the optical distortion caused by aerodynamic optical effects, and the optical distortion needs to be described by compressible turbulence spectrum. In order to better understand the spectral characteristics of aero-optical distortion, according to the Maxwell equation, the Boltzmann factor equation is introduced based on the existing compressible turbulence spectrum theory, and the analytical expression of the modified compressible turbulence spectrum is derived and verified. Then, based on the freezing theory, the compressible turbulence spectrum is simulated by the phase screen method of power spectrum inversion. The influence of the distance from the moving target wall and turbulence intensity on the compressible turbulence phase screen is simulated and analyzed. Compared with atmospheric turbulence, it is found that the intensity of turbulence is proportional to the compressible turbulence, but the compressible turbulence is also inversely proportional to the distance of the moving target wall. As the distance from the moving target wall decreases, the phase fluctuation of the compressible turbulence is larger, which also indicates that the aero-optical effect mainly occurs in the boundary layer annex of the moving target, and the nearer the target, the aero-optical effect becomes more serious. [ABSTRACT FROM AUTHOR]

A low-head and high-discharge hydraulic turbine holds significant potential for energy recovery across various engineering applications, owing to its capacity to manage substantial flows. However, the intricate mechanisms of energy loss within this turbine, particularly concerning its impeller and discharge tube, have received limited investigation. In this study, we present a comprehensive examination of the energy dissipation mechanisms, flow characteristics, and streamwise vorticity of the low-head and high-discharge hydraulic turbine. Utilizing the enstrophy dissipation theory, we conducted analyses under diverse operational conditions. Our findings reveal that energy dissipation predominantly occurs within the impeller and discharge tube. Volume enstrophy dissipation power contributes to over 80% of the total hydraulic loss under three flow rate conditions. Flow separation and intricate turbulence patterns emerge as primary factors contributing to energy loss within the impeller, while backflow and turbulence are that in the discharge tube. The regions with high energy loss in impeller is near the leading and trailing edges and in the discharge tube that is around the entrance. [ABSTRACT FROM AUTHOR]

In order to study the process of high temperature liquid slag impinging on the wall, the slagging phase change is produced by combustion of high alkali coal in a boiler chamber. In this paper, based on the smoothed particle hydrodynamics (SPH) method, the flow spreading and solidification model of slag particles hitting the inclined wall are established, and the dynamic process of flow spreading and the phase change of slag particles hitting the wall are analyzed by simulating the deposition process of the phase change of slag particles hitting the wall. The effects of different inclination angles of the wall on its deformation and solidification heat transfer are further discussed. It is shown that the change of inclination angle during the impact of single slag on the wall has a greater influence on the spreading flow process. During the impact of single/double slag on the wall with different inclination angles, the time taken by the double slag to reach the final spreading length and complete phase transition is nearly five times longer than that of the single slag. The direction of slag impact also has an effect on the spreading and phase transition. This SPH method provides a novel numerical simulation idea to study the kinetic behavior of molten slag hitting the wall and the problems related to phase change deposition in boilers. [ABSTRACT FROM AUTHOR]

Amplified piezoelectric actuators have gained considerable attention due to their inherent advantages, including rapid response, reliability, and efficiency, making them promising candidates for Direct Current (DC) switching applications. They can operate in two distinct operational modes: Block–Free (B–F) and Free–Free (F–F) configurations. These two modes offer diverse mechanical constraints and are chosen based on the application's specific requirements. This study aims to present a comparative assessment between the two modes to evaluate each configuration's applicability in DC fast switching. Accordingly, the principle behind each actuation scheme was illustrated, and both designs were modeled and analyzed by the finite element method. Subsequently, two prototypes were assembled, each resembling a different operational mode. The established prototypes were then subjected to actuation and interruption tests to investigate their travel and switching performances. Comparative results revealed that while block–free could deliver a higher apparent stroke, the accumulated gap for each configuration is almost the same. Both actuators demonstrated high capability when utilized as actuation units for fast vacuum mechanical switches integrated into a hybrid circuit breaker for DC interruption. However, the free–free operation excelled in terms of fast response, as it managed to clear the mimicked fault current faster than the block–free configuration. [ABSTRACT FROM AUTHOR]

FeCoNi high-entropy alloy (HEA) is widely used in the aerospace and chemical industry. However, the strength and corrosion resistance of the alloy still need to be improved. In this paper, FeCoNiAl0.2Yx (x = 0, 0.05, 0.1, 0.2, and 0.3 in mole ratio) high entropy alloys with different contents of rare earth (RE) element yttrium (Y) were prepared by the vacuum arc melting method, and then the alloys were subjected to annealing treatment at 800 °C/2h. The microstructure, hardness, magnetism, and corrosion performance of FeCoNiAl0.2Yx HEAs in the annealed state with different contents of element Y were analyzed. The results show that the annealed FeCoNiAl0.2Yx HEAs without the addition of element Y and after the addition of element Y both were composed of a face-centered cubic phase. The alloy showed a dendritic structure inside. The element Y was solidly dissolved in the alloys to refine the microstructure of the alloys, and the dendrites were gradually refined with the addition of Y. The Y element caused the phenomenon of lattice distortion inside the alloys, which led to the increase in the alloys' hardness. The alloy with x = 0.2 showed the greatest exchange of magnetic atoms and the alloy with x = 0.05 showed the lowest coercivity. The alloy with x = 0.1 showed the lowest self-corrosion current density, the broadest passivation zone, the densest dendrites, the smallest grain spacing, and the weakest tendency for intergranular corrosion. The present study shows that the introduction of element Y improves the microstructural morphology, hardness, magnetism, and corrosion properties of FeCoNiAl0.2Yx HEAs in the annealed state. [ABSTRACT FROM AUTHOR]

Insulating ceramics are widely used in power systems, but their high polarity makes them prone to wet and pollution flashover. In this paper, an Ar/polydimethylsiloxane dielectric barrier discharge excited by a parametric nanosecond-pulse power source is utilized for plasma polymerization to enhance ceramic surface insulating performance. Diagnosis of the discharge characteristics and surface physiochemical properties is conducted at different repetition frequencies to investigate the mechanism associated with the relationship between repetition frequency and the plasma polymerization process. The results indicate that a superhydrophobic surface can be achieved at repetition frequencies above 2 kHz. This transformation brings about multiple effects, including a decrease in surface polarity, an increase in charge dissipation, and an improvement in surface dry and wet flashover voltages. It is discovered that the discharge mode shifts from homogeneous to filamentary due to the memory effect of high repetition frequencies. Additionally, several filaments are generated simultaneously during a single pulse, facilitating the polymerization reactions. For high repetition frequencies, a low-polarity silicon-containing film with micro-nanometer structures is deposited on the ceramic surface, while scattered polymer fragments are generated on the surface without a cross-linked film for repetition frequencies below 2 kHz, despite longer treatment durations. [ABSTRACT FROM AUTHOR]

Magnetoelectric (ME) sensors are widely studied and well suited for current condition monitoring in smart grids due to their high sensitivity, low power consumption, and compact size. However, designing ME sensors that simultaneously achieve low magnetic noise and a large linear range remains challenging. In this work, we propose and systematically study a multilayered magnetoelectric sensor (MLMS). We experimentally demonstrate that the voltage noise is effectively suppressed by connecting the piezoelectric elements of the MLMS in series. Additionally, the magnetic flux concentration effect is weakened by magnetic shielding from the outer Metglas laminates, which increases the optimized bias field to 52 Oe for the MLMS. Consequently, an equivalent magnetic noise as low as 16.7 pT/rtHz at 1 Hz is obtained and an enlarged linear range from 20 pT to 2 mT is achieved. Furthermore, we demonstrate that the proposed MLMS could linearly detect a wide range of power currents from 0.1 mA to 400 A, with nonlinear error and current resolution as low as 0.05% and 0.1 mA, respectively. [ABSTRACT FROM AUTHOR]

We present a calculation model for rectangular-like Herriott cells (RLHCs), in which a long cylindrical traditional Herriott cell (HC) is transformed into a rectangular-like configuration by introducing two highly reflective plane mirrors. The position formula for two spheric mirrors and two plane mirrors is provided to precisely define the RLHC. The folding effects of RLHCs with 1–8-times folding are evaluated in terms of the cell length, the cell volume, and the total number of reflections. The proposed folded-optics method significantly enhances the utilization efficiency of the mirror surfaces, resulting in a reduction of both physical length and volume when compared to a traditional HC. Importantly, this reduction is achieved while maintaining the same optical path length, and all of these advantages come at a low cost. [ABSTRACT FROM AUTHOR]

The recent discovery of ferroelectric properties in HfO2 has sparked significant interest in the fields of nonvolatile memory and neuromorphic computing. Yet, as device scaling approaches sub-nanometer dimensions, leakage currents present a formidable challenge. While tungsten (W) electrodes are favored over traditional TiN electrodes for their superior strain and interface engineering capabilities, they are significantly hampered by leakage issues. In this study, we elucidate a positive feedback mechanism attributable to W electrodes that exacerbates oxygen vacancy defects, as evidenced by density functional theory computations. Specifically, intrinsic oxygen vacancies facilitate the diffusion of W, which, in turn, lowers the formation energy of additional oxygen vacancies. This cascade effect introduces extra defect energy levels, thereby compromising the leakage characteristics of the device. We introduce a pre-annealing method to impede W diffusion, diminishing oxygen vacancy concentration by 5%. This reduction significantly curtails leakage currents by an order of magnitude. Our findings provide a foundational understanding for developing effective leakage suppression strategies in ferroelectric devices. [ABSTRACT FROM AUTHOR]

It is known that the utilization of exchange bias (EB) effect for data storage underscores its importance. However, achieving a giant EB effect with a small cooling field (HCF) in single-phase materials remains a challenge. This study unveils a giant EB value within a single-phase material, Fe2−xGaxTeO6 (FGTO), originating from the anchoring of spin-glass phase by antiferromagnetic order. Manipulating the relative strengths of the spin-glass and antiferromagnetic order parameters by Ga3+-substitution of Fe3+ ions in the Fe2TeO6 lattice governs the magnitude of the EB effect. It is found that FGTO single crystals synthesized via the chemical vapor transport do exhibit a remarkably large EB value as large as 1.5 T at x = 0.50 and a quite small cooling field HCF = 50 Oe. Investigations on the training effect, minor loop, and relaxation behavior unravel the intricate dynamics inherent to the spin-glass state. This study not only establishes a platform for exploring the EB effect in single-phase materials but also illuminates potential applications of FGTO in the realm of spintronics. [ABSTRACT FROM AUTHOR]