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This study introduces a novel approach to achieving nonreciprocal transmission by implementing time modulation to the bianisotropic metasurface. For the first time, we present the analytical solution of the excitation of anti-symmetric surface waves on penetrable metasurfaces depending on the excitation direction. Exploiting this finding, we numerically demonstrate asymmetric control of the transmission coefficient under a fast-time scale by employing solely time modulation. This approach lowers the complexity of the modulation scheme and implementation encountered in the space-time modulation technique. We develop and simulate a 3D unit cell model in the microwave domain, which forms a surface cavity that incorporates time-varying capacitors. The impedance transfer matrix method and harmonic balance numerical solutions are applied to the retrieved equivalent circuit for the numerical simulations. The results reveal optimized phase-coherent and incoherent nonreciprocal transmission at the significant isolation level (≥ 40 dB) for forward and backward transmissions. We discuss the consistency and discrepancies between numerical methods and consider the impact of the losses and nonlinearity on the metastructure performance. [ABSTRACT FROM AUTHOR]

In this numerical study, we propose dual-modulated topological pillared phononic crystal (PnC) plates and demonstrate their application in achieving frequency-selective waveguiding of Lamb-wave valley-edge states. We show that both the radius and the height of the pillars in the honeycomb unit cell can be varied, allowing a generalized parameter space to obtain the complete topological bandgaps and two groups of distinct valley Hall phases for designing topological waveguides operating in different frequency ranges. Accordingly, we construct different types of phase domain walls to support valley-edge states using the dual-modulated PnC plates with a lattice constant of 2000 μm and with topological bandgaps opened around the Dirac cone frequency of 426 kHz. The numerical results show that the valley-edge states emerge to cover different frequency ranges and exhibit robust backscattering immunity when propagating along zigzag paths with sharp corners. Furthermore, the transport path of the valley-edge states can be designed to be highly dependent on the operating frequency in different domain walls. Consequently, we design a straight waveguide and three multichannel waveguides to demonstrate frequency-dependent switchable transmission and selective channeling of valley-edge states, respectively. The results of this study pave the way for the development and optimization of topological acoustic circuits using the generalized parameter space approaches and are expected to find promising applications in frequency-controlled and signal-division devices. [ABSTRACT FROM AUTHOR]

The solvent effect on H-BEA catalyzed cyclohexanol dehydration was investigated in water, dioxane, and cyclohexanol. The dynamic evolution of the Brønsted acid site of zeolite and its interaction with reactant molecules in different solvents were explored with ab initio molecular dynamics simulations, providing reliable configuration sampling to obtain configurations at equilibrium. Solvent profoundly changes the adsorption as well as the dehydration reaction of cyclohexanol in H-BEA, where the reaction is determined to follow the E2 mechanism in water and dioxane but the E1 mechanism in cyclohexanol untill saturation uptake. Near saturation uptake, all three solvents significantly reduce the cyclohexanol dehydration rates in H-BEA. Cyclohexanol loading also dramatically affects the kinetics of the dehydration reaction, displaying an overall decreasing trend with a local minimum present at intermediate loading of 6 molecules per unit cell, which is a result of the entropic effect associated with greater freedom of motion of the transition state. Rigorous quantification of enthalpy and entropy contributions to cyclohexanol adsorption and activation shed light on the solvent effect of zeolite-catalyzed alcohol dehydration. [ABSTRACT FROM AUTHOR]

We find that the unit cell volume (V), which affects many properties, decreases too rapidly with strain when calculated with standard density functional theories (DFTs) such as local density approximation (LDA). We find that this demerit is moderated with the use of the Hubbard potential U for local electron correlation (DFT + U). However, the introduction of U to standard DFTs, e.g., LDA and Perdew–Burke–Ernzerhof functional (PBE) optimized for solids (PBEsol), leads to the excessive underestimation of the spontaneous polarization (PS) and frequently extinguishes PS. Therefore, we attempt to improve the overall accuracy of DFTs for ferroelectrics by using U in several DFT methods including PBE that overestimates PS and lattice constants. We demonstrate that PBE with U (PBE + U) is in excellent agreement with the experimental properties of BaTiO3 and SrTiO3, with improvements in the estimates of lattice constants, PS, the phonon frequency, the antiferrodistortive angle of 105 K-phase SrTiO3, the bandgap, the strain dependence of V, and hole polarons. When the lattice parameters and PS moderately agree with the experimental data, PBE + U with a single U set can produce both electron and hole polarons. Hence, PBE + U can be a practical substitute of hybrid functionals for perovskite oxide ferroelectrics, except for the estimation of the bandgap. Furthermore, we propose an approach to construct a functional accurately depicting the incipient ferroelectric state of SrTiO3. Additionally, these results suggest that conventional DFT underestimates PS under compressive in-plane strain and predicts the unrealistic deformation of ferroelectrics and that in-plane-strained lattices can mitigate the problems associated with U. [ABSTRACT FROM AUTHOR]

This study presents a novel implementation of vanadium dioxide (VO2) phase change material in an electromagnetic (EM) surface with beam steering capabilities. For the first time, we present the design, fabrication, and measurement of a globally actuated, VO2-based beamforming reflective EM surface. We propose a design featuring complementary unit cells that enable beam steering with a single excitation, marking a pioneering use of low-loss VO2 in creating a complementary EM surface for the mmWave band. The unit cells incorporating VO2 exhibit low-loss characteristics, with −0.92 and −1.9 dB in the hot state and −0.49 and −0.25 dB in the cold state, respectively. We incorporate both positive and negative phase variants alongside two temperature-independent phase unit cells. The complementary design enables us to utilize two beam operating states, effectively exploiting the otherwise unused cold state. We experimentally demonstrated beamforming at ±5° and ±10° from the broadside. In the case of ±10°, the measured gains at 35 GHz in the cold and hot states were 19.4 and 20.3 dB, respectively, which aligned well with the simulated gains of 20.9 and 21.5 dB. Manipulation of the electromagnetic wave direction with a single excitation has the potential for imaging, sensing, and communication applications. The complementary unit cell design methodology can be further adapted for mmWave beamforming, absorbing, and cloaking reconfigurable EM surfaces. Furthermore, the use of VO2 can be extended up to sub-THz frequencies due to the wideband, low-loss characteristics compared with conventional reconfigurable devices, such as PIN diodes or MEMS switches. [ABSTRACT FROM AUTHOR]

Layered thin films of the ferroelectric perovskite Ba0.85Ca0.15Ti0.9Zr0.1O3 (BCZT) and the ferromagnetic half-metal La0.80Sr0.20MnO3 (LSMO) are well-known multiferroic systems that show promise for spintronic applications. In this work, the structure–property relationships are explored in novel BCZT/LSMO thin film heterostructures with optimized ferroic properties. Epitaxial BCZT/LSMO thin film heterostructures are grown by varying the lattice mismatch strains on single crystal LaAlO3 (LAO) (100) and MgO (100) substrates using the pulsed laser deposition technique. The epitaxial strain in the films gives rise to a tetragonal distortion of the BCZT and LSMO unit cells and significantly affects their magnetotransport and magnetodielectric properties. The BCZT/LSMO/LAO heterostructure exhibits a colossal magnetoresistance effect due to a large out-of-plane tensile strain, which induces enhanced carrier hopping in the LSMO layer as compared to the BCZT/LSMO/MgO film. The larger tetragonal distortion of the BCZT unit cell in BCZT/LSMO/MgO contributes to higher dielectric permittivity, with a greater dielectric maxima temperature and freezing temperature. Magnetodielectric measurements reveal a hitherto unobserved giant magnetodielectric effect in the BCZT/LSMO/MgO film, attributed to a large in-plane strain, which induces interfacial polarization distortion at the interfacial layer. Overall, this work elucidates the unique strain and charge-mediated cross-coupled phenomena of magnetic and electric orders in multiferroic thin film heterostructures, which are critical for their technological applications. [ABSTRACT FROM AUTHOR]

This paper explores the emergence of topological interface states in one-dimensional locally resonant lattices incorporating inerters in both nearest neighbor (NN) and beyond-nearest neighbor (BNN) coupling. The investigation focuses on the unique wave propagation characteristics of these lattices, particularly the presence and behavior of interface states. The non-trivial topological behavior due to broken inversion symmetry within the unit cell of the locally resonant lattice is comprehensively investigated in the presence of inerters in NN and BNN coupling. The emerging interface states in the supercell analysis exhibit specific spatial and frequency localization properties due to inerter-based BNN interactions. Additionally, the study demonstrates the ability of inerter elements with weak inertance to control the frequency of interface states while maintaining the fundamental topological properties of the lattice. The identified topological interface states in lattices with BNN coupling present an opportunity for designing diverse devices, such as waveguides, filters, sensors, and energy harvesting systems. Overall, this research enhances our comprehension of topological phenomena in inerter-based locally resonant lattices with BNN interactions and introduces possibilities for creating robust and versatile devices based on topologically protected edge/interface states. [ABSTRACT FROM AUTHOR]

In this work, the effects of finite size on the determination of the three-phase coexistence temperature (T3) of the carbon dioxide (CO2) hydrate have been studied by molecular dynamic simulations and using the direct coexistence technique. According to this technique, the three phases involved (hydrate–aqueous solution–liquid CO2) are placed together in the same simulation box. By varying the number of molecules of each phase, it is possible to analyze the effect of simulation size and stoichiometry on the T3 determination. In this work, we have determined the T3 value at 8 different pressures (from 100 to 6000 bar) and using 6 different simulation boxes with different numbers of molecules and sizes. In two of these configurations, the ratio of the number of water and CO2 molecules in the aqueous solution and the liquid CO2 phase is the same as in the hydrate (stoichiometric configuration). In both stoichiometric configurations, the formation of a liquid drop of CO2 in the aqueous phase is observed. This drop, which has a cylindrical geometry, increases the amount of CO2 available in the aqueous solution and can in some cases lead to the crystallization of the hydrate at temperatures above T3, overestimating the T3 value obtained from direct coexistence simulations. The simulation results obtained for the CO2 hydrate confirm the sensitivity of T3 depending on the size and composition of the system, explaining the discrepancies observed in the original work by Míguez et al. [J. Chem Phys. 142, 124505 (2015)]. Non-stoichiometric configurations with larger unit cells show a convergence of T3 values, suggesting that finite-size effects for these system sizes, regardless of drop formation, can be safely neglected. The results obtained in this work highlight that the choice of a correct initial configuration is essential to accurately estimate the three-phase coexistence temperature of hydrates by direct coexistence simulations. [ABSTRACT FROM AUTHOR]

Molecular crystals are difficult to model with accurate first-principles methods due to large unit cells. On the other hand, accurate modeling is required as polymorphs often differ by only 1 kJ/mol. Machine learning interatomic potentials promise to provide accuracy of the baseline first-principles methods with a cost lower by orders of magnitude. Using the existing databases of the density functional theory calculations for molecular crystals and molecules, we train global machine learning interatomic potentials, usable for any molecular crystal. We test the performance of the potentials on experimental benchmarks and show that they perform better than classical force fields and, in some cases, are comparable to the density functional theory calculations. [ABSTRACT FROM AUTHOR]

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is, therefore, crucial for understanding the growth and operation of materials, especially for optoelectronics applications. In this work, we present a general-purpose Python framework for the analysis of point defects in crystalline materials as well as a generalized workflow for their treatment with high-throughput simulations. The distinguishing feature of our approach is an emphasis on a unique, unit cell, structure-only, definition of point defects which decouples the defect definition, and the specific supercell representation used to simulate the defect. This allows the results of first-principles calculations to be aggregated into a database without extensive provenance information and is a crucial step in building a persistent database of point defects that can grow over time, a key component toward realizing the idea of a "defect genome" that can yield more complex relationships governing the behavior of defects in materials. We demonstrate several examples of the approach for three technologically relevant materials and highlight current pitfalls that must be considered when employing these methodologies as well as their potential solutions. [ABSTRACT FROM AUTHOR]

Elastic metamaterials with double negativity can manipulate the propagation of elastic waves at sub-wavelength scales by inducing multiple resonances to achieve different negative effective parameters. Numerous efforts have been made to control the dynamic behavior by directly tuning the frequency range of double negativity in elastic metamaterials. This study examines the impact of tensile loads on double negativity in relation to ligament inclination angle. The findings will aid in the direct tunability of double negativity in single-phase chiral metamaterials. The study examines a simple single-phase four-ligament chiral unit with low-order double negativity. The presence of double negativity was verified through band structure analysis and calculation of the four effective dynamic parameters. Additionally, the effects of two geometrical factors on the frequency ranges of negative parameters were investigated through parametric scanning. The results indicate that the frequency range of double negativity reaches its maximum at a ligament inclination angle of around 45° and disappears as the angle approaches 65°. Given that the ligament inclination angle of the unit cells can be easily altered by external tension, this intriguing outcome is leveraged to achieve the emergence and vanishing of double negativity. This characteristic is confirmed through the examination of negative refraction phenomena via simulation examples. [ABSTRACT FROM AUTHOR]

This Tutorial focuses on the physics of layered compounds under high pressure. We have chosen h-BN and III–VI layered materials as representative materials. h-BN layers are strictly two-dimensional. Layers in III–VI compounds are more complex, and subtle details in their structural behavior play an important role in the evolution of high pressure properties. They are also interesting because they contain a different number of layers in their primitive unit cell and/or have a different ionic character. We begin describing the structural evolution. We discuss the experimental challenges encountered as well as the main findings related to intra- and interlayer compressibility, polytype influence, and geometrical modifications induced by pressure inside the layers. We then describe lattice vibrations. The origin of the modes is reviewed, paying attention to the relationships between atom motions in different layers. We discuss the convenience of redefining the Grüneisen parameter and describe the behavior of rigid layer modes, soft modes, and Davidov pairs. The last section is devoted to the electronic properties. We show that the changes observed when passing from a single layer to a three-dimensional BN are qualitatively similar to those induced by high pressure. The pressure behavior of electronic transitions in III–VI layered compounds is very rich, revealing the subtle balance between intra- and inter-layer interactions. Finally, we take advantage of high pressure studies to explain the formation of the Mexican hat type of valence band at ambient conditions in single layers of InSe and GaSe, but not in three-dimensional compounds. [ABSTRACT FROM AUTHOR]

We present a detailed theoretical analysis of polarized absorption spectra and linear dichroism of cyanine dye aggregates whose unit cells contain two molecules. The studied threadlike ordered system with a molecular exciton delocalized along its axis can be treated as two chains of conventional molecular aggregates, rotated relative to each other at a certain angle around the aggregate axis. Our approach is based on the general formulas for the effective cross section of light absorption by a molecular aggregate and key points of the molecular exciton theory. We have developed a self-consistent theory for describing the orientational effects in the absorption and dichroic spectra of such supramolecular structures with nonplanar unit cell. It is shown that the spectral behavior of such systems exhibits considerable distinctions from that of conventional cyanine dye aggregates. They consist in the strong dependence of the relative intensities of the J- and H-type spectral bands of the aggregate with a nonplanar unit cell on the angles determining the mutual orientations of the transition dipole moments of constituting molecules and the aggregate axis as well as on the polarization direction of incident light. The derived formulas are reduced to the well-known analytical expressions in the particular case of aggregates with one molecule in the unit cell. The calculations performed within the framework of our excitonic theory combined with available vibronic theory allow us to quite reasonably explain the experimental data for the pseudoisocyanine bromide dye aggregate. [ABSTRACT FROM AUTHOR]

Recently, researchers have demonstrated, both theoretically and experimentally, that low-dimensional version of conventional leaky waves, known as "flatland leaky waves" (FLWs). FLWs can be supported by planar junctions of metasurfaces and are completely confined to a plane. Here, we design a structure that places an equivalent reactance surface near the transmission line to excite the FLWs. By properly designing the geometry of the unit cell, conditions can be created for faster surface waves (SWs) to excite slower SWs on the surface, resulting in the desired form of two-dimensional (2D) leaky-wave radiation. A sample was fabricated and measured, and both the simulation results and the experimental results yielded the desired results. Finally, we design the equivalent impedance surface model on which we can also observe the 2D FLWs. Our research not only deepens the understanding of the phenomenon of FLWs but also brings the application of equivalent reactance surfaces in the field of electromagnetic phenomena research to a higher level. [ABSTRACT FROM AUTHOR]

Non-Hermiticity alone can trigger topological phase transition in physical systems. Here, we construct different unit cells in an acoustic Su Schrieffer Heeger chain with different distributions of onsite losses. We theoretically and numerically investigate the different edge modes that can occur at the domain walls of different finite chains. Three types of edge modes are identified. The first type comes from the topology of the unit cells. The second type comes from the local Parity symmetry at the interface, which are cavity modes. The third one comes from the Parity-Time symmetric domain wall. The robustness against coupling disorder is then examined, confirming the robustness of the topologically protected modes. The evolution with increasing disorder of the interface modes due to the Parity-Time symmetric domain wall is singular as they appear first as more robust than the cavity modes before diverging. These results show the ability of the onsite losses ingredient to control wavefields. [ABSTRACT FROM AUTHOR]

Metasurface analogs of electromagnetically induced transparency (EIT) are attracting sustaining attention due to their ability to maintain transparency windows accompanied by extreme dispersion of propagating waves, which are important for slow light devices and highly sensitive optical sensors. In this paper, we study theoretically, numerically, and experimentally the conditions for the existence of multi-band transparency windows in the metasurface supported by the interaction of dipole modes in an asymmetric unit cell. The unit cell is composed of a single bright resonator and several dark resonators made in the form of rectangular metal patches. The manifestation of EIT is studied for different metasurface configurations by varying the number and positions of resonators used within the unit cell. To validate the slow-down effect caused by EIT, a prototype of the metasurface is fabricated and tested, providing a measurement of the group delay and bandwidth-delay product features. The obtained results clearly confirm the presence of four EIT-like transparency windows in the metasurface transmission spectra originating from the coupling between either quasi-TE or quasi-TM modes of the resonators. [ABSTRACT FROM AUTHOR]

The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA) functionals, meta-GGA functionals, and hybrid functionals, show significant differences in the calculated energy bandgap for semiconducting half-Heusler compounds. These compounds, which have 18 valence electrons per unit cell, are of great interest due to their thermoelectric properties, making them suitable for energy conversion applications. In addition, accounting for electronic correlations using the G W method also affects the calculated energy bandgaps compared to standard GGA calculations. The variations in calculated energy bandgaps are specific to each material when using different functionals. Hence, a detailed investigation of the electronic properties of each compound is necessary to determine the most appropriate functional for an accurate description of the electronic properties. Our results indicate that no general rules can be established and a comparison with experimental results is required to determine the most appropriate functional. [ABSTRACT FROM AUTHOR]

We present a framework for the inverse design of spatially graded phononic materials based on ray tracing. Spatial grading of phononic materials allows the unit cell to vary smoothly in space. Compared to periodic architectures, spatial grading opens up a vast design space that promises new capabilities for manipulating elastic and acoustic waves. However, the use of spatial grading to control wave propagation has been limited to simple gradings, largely due to the bottleneck of modeling efficiency, and to the long-wavelength limit of low frequencies. In this work, ray tracing is exploited as an efficient alternative, around which we develop an optimization framework based on the adjoint state method toward the flexible inverse design of graded phononic materials. We demonstrate the design of graded mass-spring networks for objectives including focusing all directions of a point source, broadband focusing of a plane wave, and frequency sorting. These objectives are out of reach of periodic phononic materials, highlighting the high potential of spatially graded phononic materials. Moreover, our results demonstrate the importance of wave dispersion, which is classically neglected in the long-wavelength limit of elastodynamics. [ABSTRACT FROM AUTHOR]

Scientific research has shown that the geometric structure of the metasurface has a significant impact on its ability to control the propagation of electromagnetic waves. The control of surface current can be achieved by designing the shape of the metasurface unit cell. In this paper, the traditional metasurface is studied using characteristic mode analysis, and a modified metasurface is proposed, which consists of 4 × 4 hexagonal rings with an asymmetric concave interior. The modified metasurface controls the distribution of surface current by increasing the path of surface current, thus lowering the frequency of modal significance. In addition, due to the special asymmetric concave interior, the frequency difference of different modal currents increases, leading to the expansion of the operating bandwidth of modal currents. A metasurface antenna is fabricated and measured for proof of concept. With a size of 0.69λL × 0.69λL × 0.06λL (λL is the wavelength in free space at the lowest operating frequency), the designed antenna achieves a −10 dB impedance band of 40%, 3 dB axial ratio band of 19.4%, and boresight gain of 8 dBi. [ABSTRACT FROM AUTHOR]

Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP), which was designed to accelerate atomistic structure prediction. The EDDP is simple and cost-efficient. It relies on training data generated in small unit cells and is fit using a lightweight neural network, leading to smooth interactions which exhibit the robust transferability essential for structure prediction. Here, we present a variety of applications of EDDPs, enabled by recent developments of the open-source EDDP software. New features include interfaces to phonon and molecular dynamics codes, as well as deployment of the ensemble deviation for estimating the confidence in EDDP predictions. Through case studies ranging from elemental carbon and lead to the binary scandium hydride and the ternary zinc cyanide, we demonstrate that EDDPs can be trained to cover wide ranges of pressures and stoichiometries, and used to evaluate phonons, phase diagrams, superionicity, and thermal expansion. These developments complement continued success in accelerated structure prediction. [ABSTRACT FROM AUTHOR]

In the paper, a metasurface is investigated, the unit cell of which consists of two resonators. We show that the breaking of the axial symmetry of the unit cell in such a structure leads to the appearance of two Fano resonances instead of one that is characteristic of the symmetric unit cell. The two resonances are different, one of which is symmetric and the other is asymmetric. This is confirmed by calculating the phases of currents in the adjacent resonators. Modeling results are confirmed by experimental investigation of the metasurface spectrum in a microwave frequency range showing two resonances measured experimentally. A detailed study of the currents flowing in the adjacent resonators of the unit cell demonstrates that currents at the Fano resonance dips flow either in phase or in antiphase with respect to the external electric field, whereas in peaks this difference is π /2. This confirms the interference nature of the Fano effect. [ABSTRACT FROM AUTHOR]

Single-file transport occurs in various scientific fields, including diffusion through nanopores, nanofluidic devices, and cellular processes. We here investigate the impact of polydispersity on particle currents for single-file Brownian motion of hard spheres when they are driven through periodic potentials by a constant drag force. Through theoretical analysis and extensive Brownian dynamics simulations, we unveil the behavior of particle currents for random binary mixtures. The particle currents show a recurring pattern in dependence of the hard-sphere diameters and mixing ratio. We explain this recurrent behavior by showing that a basic unit cell exists in the space of the two hard-sphere diameters. Once the behavior of an observable inside the unit cell is determined, it can be inferred for any diameter. The overall variation of particle currents with the mixing ratio and hard-sphere diameters is reflected by their variation in the limit where the system is fully covered by hard spheres. In this limit, the currents can be predicted analytically. Our analysis explains the occurrence of pronounced maxima and minima of the currents by changes in the effective potential barrier for the center-of-mass motion. [ABSTRACT FROM AUTHOR]

Varactor diodes have been proposed as active tuning elements of reconfigurable metasurfaces in the Ka-band. However, their experimental realization in this frequency range has not been demonstrated yet. We report the implementation of such a reconfigurable intelligent surface (RIS) made of 20 × 20 unit cells. By active tuning of the bias voltage of the varactors, the phase of the backward diffracted wave can be continuously tuned between 0 ° and 180 °. Thus, the phase tuning can be independently controlled for each unit cell. The frequency working range of the RIS is 1.1 GHz (from 30.6 to 31.7 GHz). As an illustration of the practical use, we demonstrate continuous beam steering of microwave radiation at 31 GHz in a defined propagation plane. [ABSTRACT FROM AUTHOR]

Vibrational strong coupling results from the interaction between optically allowed molecular vibrational excitations and the resonant mode of an infrared cavity. Strong coupling leads to the formation of hybrid states, known as vibrational polaritons, which are readily observed in transmission measurements and a manifold of the reservoir states. In contrast, Raman spectroscopy of vibrational polaritons is elusive and has recently been the focus of both theoretical and experimental investigations. Because Raman measurements are frequently performed with high-numerical aperture excitation/collection optics, the angular dispersion of the strongly coupled system must be carefully considered. Herein, we experimentally investigated vibrational polaritons involving dispersive collective lattice resonances of infrared antenna arrays. Despite clear indications of the strong coupling to vibrational excitations in the transmission spectrum; we found that Raman spectra do not bear signatures of the polaritonic transitions. Detailed measurements indicate that the disappearance of the Raman signal is not due to the polariton dispersion in our samples. On the other hand, the Tavis–Cummings–Holstein model that we employed to interpret our results suggests that the ratio of the Raman transition strengths between the reservoir and the polariton states scales according to the number of strongly coupled molecules. Because the vibrational transitions are relatively weak, the number of molecules required to achieve strong coupling conditions is about 109 per unit cell of the array of infrared antennas. Therefore, the scaling predicted by the Tavis–Cummings–Holstein model can explain the absence of the polariton signatures in spontaneous Raman scattering experiments. [ABSTRACT FROM AUTHOR]

An innovative electromagnetic energy harvester was developed using a compact four-ring single-resistor unit cell. To achieve efficient conversion of electromagnetic waves into electricity, we integrated the high-performance Bi2Te3 thermoelectric material onto the load resistor. Remarkably, this unit cell exhibits exceptional energy harvesting capabilities at a frequency of 5.8 GHz while maintaining polarization insensitivity. Through comprehensive analysis, we evaluated the energy harvesting efficiencies, power loss distribution, and current density distribution. Additionally, we investigated the impact of incident power on the unit cell's temperature and energy conversion efficiencies. To enhance energy concentration on the load, we ingeniously designed an "L-shaped" metal through-hole structure within the four-ring single-resistor unit cell. Our results demonstrate that the four-ring single-resistor unit cell achieves an impressive harvesting efficiency of 94.5% at 5.8 GHz, with a thermal conversion efficiency of 43.3 °C/W, an electrical conversion efficiency of 0.23 mV/°C, and an electrical response rate of 9.4 mV/W. Notably, when subjected to a power input of 7 W, the unit cell produces an output voltage of 65.9 mV, and its theoretical maximum output power reaches 180 mW. [ABSTRACT FROM AUTHOR]

Hyperbolic metamaterials (HMMs) are artificial subwavelength-structured media that exhibit excellent hyperbolic properties. The Casimir force for HMMs can be predicted by effective medium theory (EMT), which simplifies the calculations considerably. However, the conditions of EMT in the Casimir force between HMMs have not been investigated. In this work, we compare the exact results of the Casimir force calculated by the transfer matrix method (TMM) with those from EMT. The numerical results suggest that EMT can accurately calculate the Casimir force only when the gap distance is 100 times larger than the period of a unit cell. When the gap distance and period of unit cell values are comparable, EMT is not suitable for TMM, and the main error occurs in the hyperbolic band. Furthermore, the effect of the filling ratio on the applicable conditions of EMT is also studied. This work demonstrates the conditions of EMT in calculating the Casimir force between HMMs and provides help for the development of micro- and nanoelectromechanical systems. [ABSTRACT FROM AUTHOR]

Acoustic asymmetric focusing (AAF) has attracted widespread attention owing to its great potential in medical ultrasound. The recent development of acoustic metamaterials and metasurfaces has provided various concepts to achieve AAF systems. Generally, the previously demonstrated AAF lenses were limited to one-dimensional structures, leading to difficulties in practical applications. The realization of AAF in three-dimensional (3D) space based on a two-dimensional (2D) device still remains a challenge. Here, we experimentally and numerically study a 2D AAF lens based on mode converters composed of two pairs of phased unit cells I and II and a step waveguide. Based on the phase profile of sound focusing and the step waveguide of mode converters, we experimentally design and demonstrate a type of 2D AAF lens and observe acoustic focusing and asymmetric transmission simultaneously in 3D space under the excitation of the zero-order wave. Both the phenomena arise from the phase modulation of the lens and the cutoff frequency of the first-order wave for the step waveguide, respectively. The fractional bandwidth (the ratio of the bandwidth to the center frequency) of the lens can reach about 0.14. The proposed 2D AAF lens, as well as its associated mode converter, paves the way for the asymmetric manipulation of sound in 3D space that has potential applications in practical sound devices. [ABSTRACT FROM AUTHOR]

The design of novel materials requires a theoretical understanding of dynamical processes in the solid state, including polymorphic transitions and associated pathways. The organization of the potential energy landscape plays a crucial role in such processes, which may involve changes in the periodic boundaries. This study reports the implementation of a general framework for periodic condensed matter systems in our energy landscape analysis software, allowing for variation in both the unit cell and atomic positions. This implementation provides access to basin-hopping global optimization, the doubly nudged elastic band procedure for identifying transition state candidates, the missing connection approach for multi-step pathways, and general tools for the construction and analysis of kinetic transition networks. The computational efficacy of the procedures is explored using the state-of-the-art semiempirical method GFN1-xTB for the first time in this solid-state context. We investigate the effectiveness of this level of theory by characterizing the potential energy and enthalpy landscapes of several systems, including silicon, CdSe, ZnS, and NaCl, and discuss further technical challenges, such as translational permutation of the cell. Despite the expected limitations of the semiempirical method, we find that the resulting energy landscapes provide useful insight into solid-state simulations, which will facilitate detailed analysis of processes such as defect and ion migration, including refinement at higher levels of theory. [ABSTRACT FROM AUTHOR]

We report both experimentally and numerically that a low-frequency acoustic absorber is realized by double split-ring resonators backed with a rigid wall. This absorber leverages the impedance matching and dissipation effect, which arises due to the thermal-viscous loss within the dual channels. As a result, this absorber achieves near-perfect sound absorption (the absorption coefficient α = 0.99) at a subwavelength thickness of around λ/23. By assembling six unit cells with distinct structure parameters to form a supercell, the fractional bandwidth (the ratio of the bandwidth to the center frequency) is increased to 40% with an average α of 0.86. Acoustic experiment results validate this exceptional performance, which is also in agreement with the simulation results. Moreover, by employing the supercell, we create an anechoic room demonstrating broadband sound absorption in a wide range of incident angles while occupying significantly less space than traditional sound-absorbing porous materials. Our double split-ring composite design paves the way for broadband acoustic absorbers at the deep subwavelength scale [ABSTRACT FROM AUTHOR]

The emergence of a crystal nucleus from disordered states is a critical and challenging aspect of the crystallization process, primarily due to the extremely short length and timescales involved. Methods such as liquid-cell or low-dose focal-series transmission electron microscopy (TEM) are often employed to probe these events. In this study, we demonstrate that ion mobility spectrometry-mass spectrometry (IMS-MS) offers a complementary and insightful perspective on the nucleation process by examining the sizes and shapes of small clusters, specifically those ranging from n = 2 to 40. Our findings reveal the significant role of sulfate ions in the growth of adeninediium sulfate clusters, which are the precursors to the formation of single crystals. Specifically, sulfate ions stabilize adenine clusters at the 1:1 ratio. In contrast, guanine sulfate forms smaller clusters with varied ratios, which become stable as they approach the 1:2 ratio. The nucleation size is predicted to be between n = 8 and 14, correlating well with the unit cell dimensions of adenine crystals. This correlation suggests that IMS-MS can identify critical nucleation sizes and provide valuable structural information consistent with established crystallographic data. We also discuss the strengths and limitations of IMS-MS in this context. IMS-MS offers rapid and robust experimental protocols, making it a valuable tool for studying the effects of various additives on the assembly of small molecules. Additionally, it aids in elucidating nucleation processes and the growth of different crystal polymorphs. [ABSTRACT FROM AUTHOR]

Summary: This paper introduces a concept for designing a polarization reconfigurable transmitarray (PRT). The unit cell of the transmitarray utilizes Huygen elements, with dimensions measuring 0.6 λ0×0.6λ0 (λ0 corresponds to a frequency of 15 GHz). An equivalent circuit model is proposed for the unit cell based on the two‐port Z‐matrix. The proposed unit cells have a very low insertion loss of 0.5 dB at 15 GHz. The PRT is illuminated by a linearly polarized (LP) microstrip‐printed Yagi antenna. The transmitarray is designed using the 13×13 proposed unit cells with a two‐level phase quantization. The collimated LP radiation emitted by the transmitarray subsequently traverses a polarization reconfigurable converter (PRC). The resultant radiation from the PRC can be either LP or circularly polarized (CP), contingent on the configuration of the PIN diodes employed within the PRC. The proposed PRT demonstrates a measured gain of 16 dBi when operating in the LP mode while achieving a peak gain of 15 dBic in the CP mode. The overall size of the proposed PRT is compact owing to a small f/d ratio (0.58). The practicality of the design is validated through fabrication and measurement. This innovative antenna design holds potential applications in the realm of Ku‐band uplink satellite communication. [ABSTRACT FROM AUTHOR]

Heavier metal-based tellurides with complex structures are of great interest for thermoelectric (TE) applications. Herein, we report the synthesis of a new telluride Ba15Zr14Te42 using high-temperature reactions of elements. Our single-crystal X-ray diffraction study reveals that it crystallizes in the space group R3c of the trigonal crystal system and is isostructural to its Se analogue Ba15Zr14Se42 complex. The unit cell of the structure accommodates 426 atoms with cell dimensions of a = b = 13.2666(10) Å, c = 96.195(9) Å, and V = 14 662(3) ų. This structure consists of 18 unique crystallographic atoms (3 × Ba, 8 × Zr, and 7 × Te). The bonding of Zr and Te atoms creates chains of 11 [Zr14Te42]30-, which are separated by the Ba2+ cations. Although all the Zr atoms have a coordination number of 6, they form two types of coordination polyhedra by bonding with six Te atoms: slightly distorted octahedral and trigonal prisms of ZrTe6. We have synthesized polycrystalline Ba15Zr14Q42 (Q = Se/Te) samples, which were characterized by optical absorption studies to reveal direct bandgaps of <0.5 eV for the Te analogue and 1.3(1) eV for the Se analogue. The lattice thermal conductivity (klat) values of the samples are ultralow: ~0.46 W mK-1 and ~0.30 W mK-1 at 773 K for the Te and Se analogues, respectively. Temperature-dependent resistivity and thermopower studies were carried out for the Ba15Zr14Te42, which showed the p-type degenerate semiconducting nature of the sample at high temperatures. The theoretical DFT studies predict a bandgap of 0.14 eV for the Ba15Zr14Te42 phase. [ABSTRACT FROM AUTHOR]

There has been significant interest in AgNbO 3 -based antiferroelectric ceramics, recently, due to their ability to achieve high energy storage density (W rec). However, fabricating their commercial products faces challenges due to chemically unstable and expensive Ag 2 O. To reduce Ag 2 O contents, we fabricated (Ag 0.5 Na 0.5)(Nb 1- x Ta x)O 3 (ANNT100 x) ceramics. The results reveal that Ta-substitution plays a dual role: inducing chemical pressure to compress the unit cell along spontaneous polarization direction, enhancing antiferroelectric stability; and increasing the band gap (E g), boosting intrinsic breakdown strength (E b). These crucial factors contribute to the enhanced W rec achieved in ANNT50. Notably, ANNT50 ceramics fabricated by the rolling process exhibit higher E b (=578 kV/cm) than the conventional process, favoring the complete triggering of "double" polarization with significantly enhanced W rec (= 6.5 J/cm3). Discharge results indicate that the ceramic displays high power density (P avg = 78 MW/cm3) and discharge energy (W dis = 5.86 J/cm3), which can rival currently reported Ag(Nb, Ta)O 3 ceramics. [ABSTRACT FROM AUTHOR]

This study introduces a compact wearable metasurface transmission line operating at 2.45 GHz, utilizing spoof surface plasmon polariton (SSPP). The design incorporates a periodic arrangement of hook unit cells and a tapering structure to enhance coupling efficiency between the microstrip feed line and the metasurface transmission line. For its implementation, a dielectric substrate composed entirely of cotton denim jeans is employed, along with e-textile conductive traces and a ground plane. Electromagnetic wave propagation along the transmission line is simulated, and the primary wave mode and associated propagation characteristics are analyzed. Both simulation and measurement results confirm the successful performance of the metasurface transmission line for on-body signal transmissions. [ABSTRACT FROM AUTHOR]

After decades of research, superconductivity is finally found in nickel‐based analogs of superconducting cuprates, with infinite‐layer (IL) structure. These results are so far restricted to thin films in the case of IL‐nickelates. Therefore, the nature of the interface with the substrate, and how it couples with the thin film properties is still an open question. Here, using scanning transmission electron microscopy (STEM)‐ electron energy loss spectroscopy (EELS), a novel p‐type interface defined by SrO termination with the SrTiO3 substrate is observed in superconducting (SC) IL‐praseodymium nickelate samples. Its interfacial charge and polarity are compared with the previously reported n‐type interface characterized by TiO2 termination. In combination with ab‐initio calculations, it is found that the influence of the interface on the electronic structure is local and does not extend beyond 2–3 unit cells into the thin film. This decouples the direct influence of the interface in driving the superconductivity, and indicates that the IL‐nickelate thin films do not have a universal interface model. Insights into the spatial hole‐distribution in SC samples, provided by monochromated EELS and total reflection‐hard X‐ray photoemission spectroscopy, suggest that this particular distribution might be directly influencing superconductivity. [ABSTRACT FROM AUTHOR]

Ge4+ substitution into the recently discovered superionic conductor Li7Si2S7I is demonstrated by synthesis of Li7Si2–xGexS7I, where x≤1.2. The anion packing and tetrahedral silicon location of Li7Si2S7I are retained upon substitution. Single crystal X‐ray diffraction shows that substitution of larger Ge4+ for Si4+ expands the unit cell volume and further increases Li+ site disorder, such that Li7Si0.88Ge1.12S7I has one Li+ site more (sixteen in total) than Li7Si2S7I. The ionic conductivity of Li7Si0.8Ge1.2S7I (x=1.2) at 303 K is 1.02(3)×10−2 S cm−1 with low activation energies for Li+ transport demonstrated over a wide temperature range by AC impedance and 7Li NMR spectroscopy. All sixteen Li+ sites remain occupied to temperatures as low as 30 K in Li7Si0.88Ge1.12S7I as a result of the structural expansion. This differs from Li7Si2S7I, where the partial Li+ site ordering observed below room temperature reduces the ionic conductivity. The suppression of Li+ site depopulation by Ge4+ substitution retains the high mobility to temperatures as low as 200 K, yielding low temperature performance comparable with state‐of‐the‐art Li+ ion conducting materials. [ABSTRACT FROM AUTHOR]

In this work, the Schwarz primitive unit cell is used as the building block of different types of metastructures for steering and focusing elastic vibrations. The emergence of a Bragg-type bandgap when constructing a two-dimensional plate from such unit cells is experimentally validated. It is demonstrated that increasing both mass and porosity of the Schwarz primitive leads to a decrease in the frequency of the out-of-plane propagating wave targeted in this study. By arranging these modified Schwarz primitive unit cells in constant and graded layouts, two-dimensional plates with an embedded metabarrier and a metalens are numerically designed. The metabarrier protects an interior area of the plate from the propagating waves on a wide frequency band (approx. 1.4–3.4 kHz). Equally, the refractive index profile necessary for gradient index lenses is obtained via a progressive variation of the added mass or, alternatively, the porosity of the unit cell over a rectangular area. For the first time, bending of the out-of-plane mode towards the focusing point is practically validated in a challenging mesoscale experiment requiring the assembly of different three-dimensional printed sections of the plate. The increased porosity design is advantageous not only in terms of overall lightweight, but also towards additive manufacturing as it requires less material. This article is part of the theme issue 'Current developments in elastic and acoustic metamaterials science (Part 1)'. [ABSTRACT FROM AUTHOR]

In this article, we present the design and experimental validation of a labyrinthine metamaterial for vibro-acoustic applications. Based on a two-dimensional unit cell, different designs of finite-size metamaterial specimens in a sandwich configuration including two plates are proposed. The design phase includes an optimization based on Bloch-Floquet analysis with the aims of maximizing the band gap and extruding the specimens in the third dimension while keeping the absorption properties almost unaffected. By manufacturing and experimentally testing finite-sized specimens, we assess their capacity to mitigate vibrations in vibro-impact tests. The experiments confirm a band gap in the low- to mid-frequency range. Numerical models are employed to validate the experiments and to examine additional vibro-acoustic load cases. The metamaterial's performances are compared with benchmark solutions, usually employed for noise and vibration mitigation, showing a comparable efficacy in the band gap region. To eventually improve the metamaterial's performance, we optimize its interaction with the air and test different types of connections between the metamaterial and the homogeneous plates. This finally leads to metamaterial samples largely exceeding the benchmark performances in the band gap region and reveals the potential of interfaces for performance optimization of composed structures. This article is part of the theme issue 'Current developments in elastic and acoustic metamaterials science (Part 1)'. [ABSTRACT FROM AUTHOR]

This article presents a resistor‐loaded wideband absorber using a tightly coupled dipole structure. The conversional inherit wide bandwidth tightly coupled dipole which was used as an antenna is adopted as a unit cell. The port of the dipole is loaded with resistors to dissipate the microwave energy. The design principles of the absorber are given. An equivalent circuit model composed of an RLC resonant circuit is proposed to analyze the performance of the absorber. To demonstrate, a 288 mm × 288 mm absorber ranging from 1.96 to 8.08 GHz is fabricated and measured. The measured results agree well with the simulated ones which show that the absorber can work from 2 to 8.18 GHz with an absorption rate of more than 90%. Moreover, the proposed absorber is also insensitive to the polarization angle of the incident wave. When the incident angle changes from 0° to 45°, the absorption rate is nearly unchanged over the operating band. [ABSTRACT FROM AUTHOR]

The expansion of lattice-structured tubular stent causes scaffold foreshortening and artery migration during implantation. Based on stent foreshortening attitudes, studies were carried out on hybrid lattices considered Zero Poisson’s Ratio (ZPR) behaviour of arrow, auxetic, and honeycomb unit cell combinations. This paper investigates the energy performance of four ZPR tubular structures inspired by hybrid stent shapes under axial and oblique impact. At the beginning of the workflow of the study, the buckling control of tubular structures was performed using the numerical model. The compression test was performed by 3D printing of the ZPR structure, which was verified to remain uniform under axial loading. The results show that hybrid (H) tubular structures that include ZPR unit cells with different configurations have higher energy absorption and higher crushing force efficiency (CFE) under oblique impact. When the oblique angle is increased, all ZPR tubular structures are unstable from 20 to 40 mm deformation distances due to moving plate compression. H1 has a better CFE value than the other two ZPR configurations when crushed under oblique load. Furthermore, ZPR tubular structures have great advantages for axial loads without buckling behaviour. [ABSTRACT FROM AUTHOR]

Data-driven models that act as surrogates for computationally costly 3D topology optimization techniques are very popular because they help alleviate multiple time-consuming 3D finite element analyses during optimization. In this study, one such 3D CNN-based surrogate model for the topology optimization of Schoen's gyroid triply periodic minimal surface unit cell is investigated. Gyroidlike unit cells are designed using a voxel algorithm and homogenization-based topology optimization codes in MATLAB. A few such optimization data are used as input-output for supervised learning of the topology-optimization process via the 3D CNN model in Python code. These models could then be used to instantaneously predict the optimized unit cell geometry for any topology parameters. The high accuracy of the model was demonstrated by a low mean square error metric and a high Dice coefficient metric. The model has the major disadvantage of running numerous costly topology optimization runs but has the advantages that the trained model can be reused for different cases of TO and that the methodology of the accelerated design of 3D metamaterials can be extended for designing any complex, computationally costly problems of metamaterials with multi-objective properties or multiscale applications. The main purpose of this paper is to provide the complete associated MATLAB and PYTHON codes for optimizing the topology of any cellular structure and predicting new topologies using deep learning for educational purposes. [ABSTRACT FROM AUTHOR]

AbstractThis study investigates the integration of modal analysis and topology optimization in the design of a robotic arm to enhance both its reliability and efficiency. The primary objectives are to reduce the weight and minimize the vibration of the robotic arm. Initially, the kinematics and dynamics of the robotic arm were examined to identify the joint experiencing the highest torque. Finite element analyses (FEA) were then conducted on this critical joint to assess its vibration characteristics and redesign the joint for improved performance through topology optimization. Comparative analysis of the initial and optimized designs has highlighted significant improvements in weight reduction and vibration control. The selected robot arm component was manufactured using fused deposition modeling (FDM). Experimental modal analysis validated the theoretical predictions, demonstrating the effectiveness of the optimized design. The selected component of the robotic arm was redesigned using three different topology geometries and two different unit cell sizes for each, resulting in a maximum weight reduction of 29.37%. Stresses were reduced by 41% under critical operating conditions, which contributed significantly to the system’s reliability. The improvements in efficiency were measured through reductions in weight and vibration, demonstrating the enhanced dynamic performance of the robotic arm. The optimized design was validated through experimental modal analysis, confirming the effectiveness of the redesign. This study underscores the synergy of modal analysis and topology optimization in advancing robotic arm technology, providing a comprehensive approach to design optimization for enhanced reliability. [ABSTRACT FROM AUTHOR]

Antiferromagnetic intermetallic compound EuRhGe$_3$3 crystalizes in a non-centrosymmetric BaNiSn$_3$3-type ($I4\, {\rm mm}$I4mm) structure. We studied its pressure-dependent crystal structure by using synchrotron powder x-ray diffraction at room temperature. Our results show a smooth contraction of the unit cell volume by applying pressure while preserving $I4\, {\rm mm}$I4mm symmetry. No structural transition was observed up to 35 GPa. By the equation of state fitting analysis, the bulk modulus and its pressure derivative were determined to be 73 (1) GPa and 5.5 (2), respectively. Furthermore, similar to the isostructural EuCoGe$_3$3, an anisotropic compression of a and c lattice parameters was observed. Our experimental results show a good agreement with the pressure-dependent structural evolution expected from theoretical calculations below 13 GPa. Reflecting a strong deviation from integer Eu valence, the experimental volume data appear to be smaller than those of DFT calculated values at higher pressures. [ABSTRACT FROM AUTHOR]

The prismatic gas-cooled micro reactor core is composed of graphite prismatic blocks with gaps between them. The coolant passes through the gap to form flows that affect the flow and temperature distribution of the core. Conventionally, computational fluid dynamics methods have been used for prismatic gas-cooled reactor core analysis. However, they require considerable computational time and cost. For rapid and accurate calculation, in this study, a flow and heat transfer network analysis method is developed for evaluation of the core flow and temperature distribution. Finally, the calculated results of the flow heat transfer network analysis method are compared with the calculated results of computational fluid dynamics. The results show that the results of the flow heat transfer network analysis method are in good agreement with the results of computational fluid dynamics. [ABSTRACT FROM AUTHOR]

A THz-to-IR converter can be an effective solution for the detection of low-IR-signature targets by combining the advantages of mature IR detection mechanisms with high atmospheric transmittance in the THz region. A metallic metasurface (MS)-based absorber with linear polarization dependence based on a split-ring resonator (SRR) unit cell has been previously studied as a preliminary example of a THz-to-IR converter structure in the literature. In this simulation-based study, a new cross-shaped unit cell-based metallic MS absorber structure sensitive to dual polarization is designed to eliminate linear polarization dependency, thereby allowing for incoherent detection of THz radiation. A model is developed to calculate the temperature difference and the response time for this new cross-shaped absorber structure, and its performance is compared to the SRR structure for both coherent and incoherent illumination. This model allows for understanding the efficiency of these structures by considering all loss mechanisms which previously had not been considered. It is found that both structures show similar performance under linearly polarized coherent illumination. However, under incoherent illumination, the IR emittance efficiency as gauged by the temperature difference for the cross-shaped structure is found to be twice as high as compared to the SRR structure. The results also imply that calculated temperature differences for both structures under coherent and incoherent illumination are well above the limit of the minimum resolvable temperature difference of the state-of-the-art IR cameras. Therefore, dual-polarized or multi-polarization-sensitive MS absorber structures can be crucial for developing cost-effective THz-to-IR converters and be implemented in THz imaging solutions. [ABSTRACT FROM AUTHOR]

This study explores the development and performance of bistable materials, emphasizing their potential applications in aero-vehicles and high-stress environments. By integrating soft and hard materials within a composite structure, the research demonstrates the creation of bistable composites that exhibit remarkable flexibility and rigidity. Advanced simulations using COMSOL Multiphysics and 3D-printed prototypes reveal that these materials effectively absorb and dissipate stress, maintaining structural integrity under high-pressure conditions. Compression tests highlight the ability of bistable structures to bear significant loads, distributing stress efficiently across multiple layers. The innovative proposal of combining stiff and flexible materials within a single unit cell enhances bistable behavior, offering superior energy absorption and resilience. This work underscores the promise of bistable materials in advancing materials science, providing robust solutions for aerospace, automotive, and protective gear applications and paving the way for future research in optimizing bistable structures for diverse engineering challenges. [ABSTRACT FROM AUTHOR]