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HfO 2 -based thin films have raised considerable interest in ferroelectric memory devices due to their thickness scalability and process compatibility with CMOS. Stress exhibits a significant influence on ferroelectric polarization in HfO 2 -based films. However, the effect of stress has yet to be clarified despite numerous efforts, and there has been a lack of systematic review to collate and discuss this effect. This paper briefly introduces how stress is characterized in HfO 2 -based polycrystalline films as basis. Then, the process in which stress affects ferroelectricity is carefully discussed. The paper subsequently elaborates both the effects of out of plane stress and in plane stress. Furthermore, the interaction between stress and other factors is presented. Finally, the up-to-date research on the effect of stress are summarized, and several further research challenges for researchers are provided. Given the ubiquitous stress during the chip manufacturing process, a detailed summary of the stress effect has technological implications for processing and applications of HfO 2 -based thin films. [ABSTRACT FROM AUTHOR]

This paper presents a theoretical study of a graded piezoelectric composite consisting of an infinitely long graded radially polarized piezoelectric cylinder embedded in an isotropic elastic non-piezoelectric matrix, under an external strain field. The physical properties of the graded cylindrical inclusion have a power-law profile with respect to the cylindrical radial variable. Using the variable separation method, closed-form solutions for the elastic displacement and electrical field in the entire composite regions are derived from the governing equation. The effective elastic and piezoelectric properties of the graded piezoelectric composite are formulated and discussed. The study reveals a vanishing mechanism of effective piezoelectric response in the graded radially polarized cylindrical piezoelectric composite. In addition, the paper derives the effective elastic formulas of the graded cylindrical elastic composites for the purely elastic problem and discusses the effects of graded property parameters on the effective elastic properties. [ABSTRACT FROM AUTHOR]

Using quantum computers for computational chemistry and materials science will enable us to tackle problems that are intractable on classical computers. In this paper, we show how the relative energy of defective graphene structures can be calculated by using a quantum annealer. This simple system is used to guide the reader through the steps needed to translate a chemical structure (a set of atoms) and energy model to a representation that can be implemented on quantum annealers (a set of qubits). We discuss in detail how different energy contributions can be included in the model and what their effect is on the final result. The code used to run the simulation on D-Wave quantum annealers is made available as a Jupyter Notebook. This Tutorial was designed to be a quick-start guide for the computational chemists interested in running their first quantum annealing simulations. The methodology outlined in this paper represents the foundation for simulating more complex systems, such as solid solutions and disordered systems. [ABSTRACT FROM AUTHOR]

We developed and characterized a paper-based microfluidic sensor for the on-site diagnosis of drought stress in plants. Proline was used as a biomarker for analyzing drought stress, which was extracted by a colorimetric method using the proline-ninhydrin reaction. Paper was used as the main sensor material for the on-site detection of proline as it is easily transportable and cost-effective. The paper-based sensor was fabricated using wax-printing and origami methods, and the sensor was precoated with ninhydrin to allow for easy and convenient on-site use. Furthermore, a sample-to-ninhydrin ratio of 1:2 was found to confer optimal sensitivity to the drought diagnosis sensor. The concentration of proline in a sample was quantified by red-green-blue analysis to determine the change in green color intensity levels in response to distinct proline concentrations, which were detected by the sensor. The limit of detection of proline using the devised sensor was 657 µM, and the green color intensity level decreased with increasing proline concentration. In addition, the sensor was validated in an experimental drought stress model with Arabidopsis and subjected to drought stress for 21 days, and the amount of proline detected was 10 mM. The devised paper-based microfluidic sensor highlights the possibility of the on-site evaluation of drought stress in plants with potential to be utilized in various agricultural areas in the future. [ABSTRACT FROM AUTHOR]

When a liquid droplet is placed on a sufficiently hot surface, it will be levitated by the vapor cushion between the droplet and the hot surface due to the Leidenfrost effect. Such Leidenfrost-based levitation can greatly reduce friction and thus offers a promising approach for low-friction devices. In this work, we demonstrated a self-propelled rotational Leidenfrost rotor made of wet paper with asymmetric mass distribution. The rotor has shown the capability of reaching angular velocities of more than 30 rad/s and prolonged the rotation duration through refueling with water. We experimentally investigated the influence of mass repartition and substrate heating temperature on the rotation behavior of the rotor. It was found that both the initial acceleration and the maximum angular velocity increase with the increasing mass ratio of the connector over the evaporator within the rotor and the substrate heating temperature. A theoretical model was proposed to simulate the trend, and the simulated results are in good agreement with the experimental results. The paper-based Leidenfrost rotor provides an alternative way to utilize the Leidenfrost effect for exploring self-propelled movement and relevant applications such as surface cleaning and rotary heat engines. [ABSTRACT FROM AUTHOR]

In this study, we have developed a novel paper based immunoassay for the quantitative detection of immunoreactions using electrochemical impedance spectroscopy. Paper provides an attractive platform for fabrication of simple, low cost, and portable diagnostic devices as it allows passive liquid transport, is biocompatible, and has tunable properties such as hydrophilicity, flexibility, permeability, and reactivity. We have used screen-printing to fabricate interdigitated electrodes (finger width and gap of 200 μm) on the paper substrate, while UV-lithography enables patterning of the paper into hydrophobic/hydrophilic regions. As a proof of concept, we have used this immunosensor to detect the immune response of Human Serum Albumin (HSA) antibody-antigen complex formation. To enable efficient immobilization of HSA antibodies, we have utilized dielectrophoresis to trap microprobes (MPs) on the electrode surface. The microprobes consist of an alumina nanoparticle core with a well-adhered polyaniline outer coating to which the HSA antibodies are conjugated in an oriented manner via covalent chemistry. The efficacy of the impedance-based immunosensor is compared when MPs are immobilized specifically on the electrode surface using dielectrophoresis (DEP) as opposed to being dropped and immobilized via physical absorption on the entire sensing area. Results show that a more reproducible and sensitive response is observed when DEP is utilized to trap the microprobes. Furthermore, the normalized impedance variation during immunosensing shows a linear dependence on the concentration of HSA with an observed limit of detection of 50 μg/ml, which is lower than conventionally used paper based urine dipsticks used for urinary protein detection. Thus, we have developed a low cost paper based immunoassay platform that can be used for the quantitative point of care detection of a wide range of immunoreactions. [ABSTRACT FROM AUTHOR]

The optical surface of extreme ultraviolet (EUV) lithography machines is highly vulnerable to contamination by hydrocarbons, resulting in the formation of carbon deposits that significantly degrade the quality and efficiency of lithography. The dynamic gas lock (DGL) has been proven as an effective approach to alleviate carbon deposition. However, the majority of existing studies on carbon deposition neglect the influence of the DGL. This paper is dedicated to investigating the phenomena of hydrocarbon adsorption, desorption, and cleavage with considering the effects of the DGL. A comprehensive mathematical model of the carbon deposition process is established, and the impact of radiation intensity, temperature, and hydrocarbon types on the depositing rate is considered. The results suggest that the primary cause of carbon deposition is the direct cracking of hydrocarbons induced by photons with a wavelength range between 12.5 and 14.5 nm. Additionally, it has been observed that the carbon deposition rate decreases exponentially as clean gas flow increases when EUV radiation intensity exceeds 50 mW/mm2. Conversely, at low EUV radiation intensity, clean gas flow has little effect on the carbon deposition rate. An effective approach to mitigate carbon deposition is to elevate the temperature of the optical surface and employ light hydrocarbon materials in the EUV process. [ABSTRACT FROM AUTHOR]

Previous studies have shown that NaB6, KB6, and RbB6 adopting Pm 3 ̄ m are superconductors with a relatively high Tc under ambient conditions. In this paper, we conducted systematic structural and related properties research on CsB6 through a genetic evolution algorithm and total energy calculations based on density functional theory between 0 and 20 GPa. Our results reveal a cubic Pm 3 ̄ m CsB6, which is dynamically stable under the pressures we studied. We systematically calculated the formation enthalpies, electronic properties, and superconducting properties of Pm 3 ̄ m MB6 (M = Na, K, Rb, Cs). They all exhibit metallic features, and boron has high contributions to band structures, density of states, and electron–phonon coupling (EPC). The calculated results about the Helmholtz free energy difference of Pm 3 ̄ m CsB6 at 0, 10, and 20 GPa indicate that it is stable upon chemical decomposition (decomposition to simple substances Cs and B) from 0 to 400 K. The phonon density of states indicates that boron atoms occupy the high frequency area. The EPC results show that Pm 3 ̄ m CsB6 is a superconductor with Tc = 11.7 K at 0 GPa, close to NaB6 (13.1 K), KB6 (11.7 K), and RbB6 (11.3 K) at 0 GPa in our work, which indicates that boron atoms play an essential role in superconductivity: vibrations of B6 regular octagons lead to the high Tc of Pm 3 ̄ m MB6. Our work about Pm 3 ̄ m hexaborides provides a supplementary study on the borides of the group IA elements (without Fr and Li) and has an important guiding significance for the experimental synthesis of CsB6. [ABSTRACT FROM AUTHOR]

This paper presents a general second-quantized form of a permutation operator interchanging n pairs of electrons between interacting subsystems in the framework of the symmetry-adapted perturbation theory (SAPT). We detail the procedure for constructing this operator through the consecutive multiplication of single-pair permutation operators. This generalized form of the permutation operator has enabled the derivation of universal formulas for S2n approximations of the exchange energies in the first and second order of the interaction operator. We present expressions for corrections of S4 approximations and assess its efficacy on a selection of systems anticipated to exhibit a slowly converging overlap expansion. Additionally, we outline a method to sum the overlap expansion series to infinity in second-quantization, up to the second order in V. This new approach offers an alternative to the existing formalism based on density-matrix formulations. When combined with a symbolic algebra program for automated derivations, it paves the way for advancements in SAPT theory, particularly for intricate wavefunction theories. [ABSTRACT FROM AUTHOR]

Modern 4-wave mixing spectroscopies are expensive to obtain experimentally and computationally. In certain cases, the unfavorable scaling of quantum dynamics problems can be improved using a generalized quantum master equation (GQME) approach. However, the inclusion of multiple (light–matter) interactions complicates the equation of motion and leads to seemingly unavoidable cubic scaling in time. In this paper, we present a formulation that greatly simplifies and reduces the computational cost of previous work that extended the GQME framework to treat arbitrary numbers of quantum measurements. Specifically, we remove the time derivatives of quantum correlation functions from the modified Mori–Nakajima–Zwanzig framework by switching to a discrete-convolution implementation inspired by the transfer tensor approach. We then demonstrate the method's capabilities by simulating 2D electronic spectra for the excitation-energy-transfer dimer model. In our method, the resolution of data can be arbitrarily coarsened, especially along the t2 axis, which mirrors how the data are obtained experimentally. Even in a modest case, this demands O (1 0 3 ) fewer data points. We are further able to decompose the spectra into one-, two-, and three-time correlations, showing how and when the system enters a Markovian regime where further measurements are unnecessary to predict future spectra and the scaling becomes quadratic. This offers the ability to generate long-time spectra using only short-time data, enabling access to timescales previously beyond the reach of standard methodologies. [ABSTRACT FROM AUTHOR]

The band-anticrossing (BAC) model provides the basis for the self-consistent Green's function method that we have previously developed to calculate the density of states of GaN x As 1 − x dilute nitride alloys. In this paper, we extend this Green's function method to include the complex energy states and to find the poles of the Green's function, thereby allowing one to calculate the dispersion relation, group velocity, and the carrier decay rate in disordered dilute nitride alloys. Two different models of the N states have been studied to investigate the band structure of these materials: (1) the conventional two-band BAC model, which assumes that all N states are located at the same energy, and (2) a model which includes N states distributed over a range of energies, as expected in actual dilute nitride samples. Our results for the second model show a much shorter carrier mean-free path, and lower carrier mobility for GaN x As 1 − x , with the magnitude of the calculated mobility in good agreement with the experimental data. [ABSTRACT FROM AUTHOR]

This paper presents a new conformal mapping method to solve 2D Laplace and Poisson equations in MOS devices. More specifically, it consists of an analytical solution of the 2D Laplace equation in a rectangular domain with Dirichlet boundary conditions, with arbitrary values on the boundaries. The advantages of the new method are that all four edges of the rectangle are taken into account and the solution consists of closed-form analytical expressions, which make it fast and suitable for compact modeling. The new model was validated against other similar methods. It was found that the new model is much faster, easier to implement, and avoids many numerical issues, especially near the boundaries, at the cost of a very small loss in accuracy. [ABSTRACT FROM AUTHOR]

Two-dimensional magnetic materials have been increasingly studied and discussed in the field of spintronics due to their unique electronic properties, high spin polarizability, and a variety of magnetic properties. In this paper, we report a new two-dimensional bilayer hexagonal monolayer material bilayer hexagonal structure (BHS)-CrN2 by first-principles calculations. The BHS-CrN2 nanosheet is an intrinsic ferromagnetic semiconductor material, and the Curie temperature obtained by Monte Carlo simulation is 343 K. The absence of a significant imaginary frequency in the phonon spectrum indicates the dynamic stability of BHS-CrN2. After ab initio molecular dynamics simulation, the supercell of BHS-CrN2 remains a complete structure, indicating its thermal stability. The calculated elastic moduli satisfy the Born–Huang criterion, indicating that the BHS-CrN2 system has good mechanical stability. Interestingly, the compressive strain and O atom doping can transform the electronic structure of BHS-CrN2 from a semiconductor to a half-metal, and the Curie temperature of BHS-CrN2 can be further increased to 1059 K when a 5% tensile strain is applied. Furthermore, the BHS-CrN2 in the ferromagnetic state shows a significant in-plane magnetic anisotropy energy of 0.01 meV per Cr, and the CrP2 and CrAs2 show a large out-of-plane magnetic anisotropy energy of 0.207 and 0.988 meV per Cr, respectively. The results show that the intrinsic ferromagnetic semiconductor BHS-CrN2 has good stability, high Curie temperature, and tunable magnetic properties, which is a promising material for room-temperature spintronic devices. [ABSTRACT FROM AUTHOR]

This paper reports the energies and charge and spin distributions of the low-lying excited states in singlet and triplet N2V defects in diamond from direct Δ-SCF calculations based on Gaussian orbitals within the B3LYP, PBE0, and HSE06 functionals. They assign the observed absorption at 2.463 eV, first reported by Davies et al. [Proc. R. Soc. London 351, 245 (1976)], to the excitation of a N(sp3) lone-pair electron in the singlet and triplet states, respectively, with estimates of ∼1.1 eV for that of the unpaired electrons, C(sp3). In both cases, the excited states are predicted to be highly local and strongly excitonic with 81% of the C(sp3) and 87% of the N(sp3) excited charges localized at the three C atoms nearest neighbor (nn) to the excitation sites. Also reported are the higher excited gap states of both the N lone pair and C unpaired electron. Calculated excitation energies of the bonding sp3 hybrids of the C atoms nn to the four inner atoms are close to that of the bulk, which indicates that the N2V defect is largely a local defect. The present results are in broad agreement with those reported by Udvarhelyi et al. [Phys. Rev. B 96, 155211 (2017)] from plane wave HSE06 calculations, notably for the N lone pair excitation energy, for which both predict an energy of ∼2.7 eV but with a difference of ∼0.5 eV for the excitation of the unpaired electron. [ABSTRACT FROM AUTHOR]

Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium properties at a target temperature using reweighting or through Monte Carlo exchanges between replicas at higher temperatures. A recent paper [G. M. Rotskoff and E. Vanden-Eijnden, Phys. Rev. Lett. 122, 150602 (2019)] demonstrated that accurate equilibrium densities of states can also be computed through a nonequilibrium "quench" process, where sampling is performed at a higher temperature to encourage rapid mixing and then quenched to lower energy states with dissipative dynamics. Here, we provide an implementation of the quench dynamics in LAMMPS and evaluate a new formulation of nonequilibrium estimators for the computation of partition functions or free energy surfaces (FESs) of molecular systems. We show that the method is exact for a minimal model of N-independent harmonic springs and use these analytical results to develop heuristics for the amount of quenching required to obtain accurate sampling. We then test the quench approach on alanine dipeptide, where we show that it gives an FES that is accurate near the most stable configurations using the quench approach but disagrees with a reference umbrella sampling calculation in high FE regions. We then show that combining quenching with umbrella sampling allows the efficient calculation of the free energy in all regions. Moreover, by using this combined scheme, we obtain the FES across a range of temperatures at no additional cost, making it much more efficient than standard umbrella sampling if this information is required. Finally, we discuss how this approach can be extended to solute tempering and demonstrate that it is highly accurate for the case of solvated alanine dipeptide without any additional modifications. [ABSTRACT FROM AUTHOR]

With the proportional reduction of metal–oxide–semiconductor field effect transistor (MOSFET) devices, the short channel effect, the parasitic effect, and the field strength effect are significantly enhanced, the proportion of parasitic resistance increases, and the non-intrinsic noise also increases, which seriously affects the working efficiency of the device. However, existing research mainly focuses on the intrinsic noise of MOSFET, and there is little research on the non-intrinsic noise; furthermore, the models describing the relationship between non-intrinsic noise, device structure, and bias have not yet been addressed. Therefore, in this paper, 90, 65, 32, 10, and 5 nm MOSFETs are studied. The rate of the intrinsic ballistic parameter is introduced to set up the source–drain current model and the non-intrinsic noise model. The source–drain current model is consistent with the theoretical model, numerical simulation, and experimental results in the literature. Finally, the relationship between the non-intrinsic noise and the bias and the device parameters are analyzed, and the conclusion is helpful to improve the working efficiency, lifetime, and response speed of nanoscale MOSFET devices. [ABSTRACT FROM AUTHOR]

Low-noise fluxgate magnetometers are normally comprised of three separate devices: a power supply, the sensor head/electronics and an analog-to-digital converter (ADC). This paper presents a parallel rod fluxgate magnetometer in a single printed circuit board of size = 5 × 12 cm, weight = 45 g, and sensor head average power dissipation = 40 mW. The open-loop noise spectral density = 5 p T r m s / Hz @ 1 Hz , competitive with state-of-the-art devices. This is realized using a new amorphous wire core material and programmable mixed-signal electronics with low amplifier and ADC noise. We have compared the sensor performance to a low-noise observatory magnetometer and found sub-nT correlation when tracking the Y (East-West) component of the Earth's geomagnetic field. [ABSTRACT FROM AUTHOR]

Underwater pulsed spark discharge has been widely used in industrial fields as a source of shock waves or acoustic waves, and numerical modeling of the discharge and pressure wave characteristics is necessary to improve the application performance. In this paper, a numerical model is proposed that couples the circuit equation, the mass and energy conservation equations, and a momentum conservation equation based on the Rankine–Hugoniot conditions. A tabulated wide range equation of state and conductivity data of water are used, and various physical processes during the plasma channel expansion are considered, including the energy flow and mass exchange between the channel and the surrounding water due to thermal radiation, evaporation, and condensation. The model self-consistently solves the circuit current and voltage, the plasma channel parameters including composition, temperature, conductivity, pressure, etc., and the pressure profile at a certain distance from the discharge channel. The calculated results show good consistency with the experimental measurements, and three sets of experimental results from other literature are tested to further verify the applicability and effectiveness of the model. [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 network structure within polymers significantly influences their mechanical properties, including their strength, toughness, and fatigue resistance. All-atom molecular dynamics (AAMD) simulations offer a method to investigate the energy dissipation mechanism within polymers during deformation and fracture; Such an approach is, however, computationally inefficient when used to analyze polymers with complex network structures, such as the common chemically double-networked hydrogels. Alternatively, coarse-grained molecular dynamics (CGMD) models, which reduce the computational degrees of freedom by concentrating a set of adjacent atoms into a coarse-grained bead, can be employed. In CGMD simulations, a coarse-grained force field (CGFF) is a critical factor affecting the simulation accuracy. In this paper, we proposed a data-based method for predicting the CGFF parameters to improve the simulation efficiency of complex cross-linked network in polymers. Here, we utilized a typical chemically double-networked hydrogel as an example. An artificial neural network was selected, and it was trained with the tensile stress–strain data from the CGMD simulations using different CGFF parameters. The CGMD simulations using the predicted CGFF parameters show good agreement with the AAMD simulations and are almost fifty times faster. The data-inspired CGMD model presented here broadens the applicability of molecular dynamics simulations to cross-linked polymers and has the potential to provide insights that will aid the design of polymers with desirable mechanical properties. [ABSTRACT FROM AUTHOR]

Stimulated Raman Adiabatic Passage (STIRAP) and its variants, such as M-type chainwise-STIRAP, allow for efficiently transferring the populations in a multilevel system and have widely been used to prepare molecules in their rovibrational ground state. However, their transfer efficiencies are generally imperfect. The main obstacle is the presence of losses and the requirement to make the dynamics adiabatic. To this end, in the present paper, a new theoretical method is proposed for the efficient and robust creation and detection of deeply bound molecules in three-level Λ-type and five-level M-type systems via "Invariant-based shortcut-to-adiabaticity." In the regime of large detunings, we first reduce the dynamics of three- and five-level molecular systems to those of effective two- and three-level counterparts. By doing so, the major molecular losses from the excited states can be well suppressed. Consequently, the effective two-level counterpart can be directly compatible with two different "Invariant-based Inverse Engineering" protocols; the results show that both protocols give a comparable performance and have a good experimental feasibility. For the effective three-level counterpart, by considering a relation among the four incident pulses, we show that this model can be further generalized to an effective Λ-type one with the simplest resonant coupling. This generalized model permits us to borrow the "Invariant-based Inverse Engineering" protocol from a standard three-level Λ-type system to a five-level M-type system. Numerical calculations show that the weakly bound molecules can be efficiently transferred to their deeply bound states without strong laser pulses, and the stability against parameter variations is well preserved. Finally, the detection of ultracold deeply bound molecules is discussed. [ABSTRACT FROM AUTHOR]

Active thermography using pulsed heating is a fast and reliable method for detecting flaws in composite and metallic materials. This paper analyzes the temperature decay that occurs immediately after flash heating the front surface of stainless steel specimens as a function of time, based on a novel application of the equivalent circuit approach (ECA). The temperature decay from the front surface is equated to the discharge of a capacitor. The ECA is based on the charging (temperature rise due to flash heating) of a capacitor, followed by its discharge (temperature decay) through a series of resistors (which depends on the conductivity of the material) and capacitance (which depends on the thermal capacitance of the layers) through which the heat is dissipated. The proposed approach analyzes the sequences of temperature data obtained at each pixel location during cooling from a step wedge and a specimen with multiple flat-bottom holes. Time constant maps derived from the analysis are used to ascertain the thickness of the step wedge, detect the flaws, and evaluate the remnant thickness of the flaws. A correlation has been established between the thickness and the time constants. The above approach has been used to estimate the diameter of the flat-bottom holes. [ABSTRACT FROM AUTHOR]

Recent experiments by Brückner et al. [Science 380, 1357 (2023)] have observed an anomalous chain length dependence of the time of near approach of widely separated pairs of genomic elements on transcriptionally active chromosomal DNA. In this paper, I suggest that the anomaly may have its roots in internal friction between neighboring segments on the DNA backbone. The basis for this proposal is a model of chain dynamics formulated in terms of a continuum scaled Brownian walk (sBw) of polymerization index N. The sBw is an extension of the simple Brownian walk model widely used in path integral calculations of polymer properties, differing from it in containing an additional parameter H (the Hurst index) that can be tuned to produce varying degrees of correlation between adjacent monomers. A calculation using the sBw of the mean time τc for chain closure predicts—under the Wilemski–Fixman approximation for diffusion-controlled reactions—that at early times, τc varies as the 2/3 power of N, in close agreement with the findings of the Brückner et al. study. Other scaling relations of that study, including those related to the probability of loop formation and the mean square displacements of terminal monomers, are also satisfactorily accounted for by the model. [ABSTRACT FROM AUTHOR]

A major limitation of amine-based post-combustion carbon capture technology is the necessity to regenerate amines at high temperatures, which dramatically increases operating costs. This paper concludes the effect of solvent choice as a possible route to modify the thermodynamics and kinetics characterizing the involved amine regeneration reactions and discusses whether these modifications can be economically beneficial. We report experimentally benchmarked computational chemistry calculations of monoethanolamine regeneration reactions employing aqueous and non-aqueous solvents with a wide range of dielectric constants. Unlike previous studies, our improved computational chemistry framework could accurately reproduce the right experimental activation energy of zwitterion formation. From the thermodynamics and kinetics of the predicted reactions, the use of non-aqueous solvents with small dielectric constants led to reductions in regeneration Gibbs free energies, activation barriers, and enthalpy changes. This can reduce energy consumption and give an opportunity to run desorption columns at relatively lower temperatures, thus offering the possibility of relying on low-grade waste heat as an energy input. [ABSTRACT FROM AUTHOR]

Acoustic holography (AH) provides a promising technique for arbitrary acoustic field reconstruction, supporting many applications like robotic micro-nano manipulation, neuromodulation, volumetric imaging, and virtual reality. In AH, three-dimensional (3D) acoustic fields quantified with complex-valued acoustic pressures are reconstructed by virtue of two-dimensional (2D) acoustic holograms. Phase-only hologram (POH) is recently regarded as an energy-efficient way for AH, which is typically implemented by a dynamically programmable phased array of transducers (PATs). As a result, spatiotemporal precise acoustic field reconstruction is enabled by precise, dynamic, and individual actuation of PAT. Thus, 2D POH is required per arbitrary acoustic fields, which can be viewed as a physical inverse problem. However, solving the aforementioned physical inverse problem in numerical manners poses challenges due to its non-linear, high-dimensional, and complex coupling natures. The existing iterative algorithms like the iterative angular spectrum approach (IASA) and iterative backpropagation (IB) still suffer from speed-accuracy trade-offs. Hence, this paper explores a novel physics-iterative-reinforced deep learning method, in which frequency-argument contrastive learning is proposed facilitated by the inherent physical nature of AH, and the energy conservation law is under consideration. The experimental results demonstrate the effectiveness of the proposed method for acoustic field reconstruction, highlighting its significant potential in the domain of acoustics, and pushing forward the combination of physics into deep learning. [ABSTRACT FROM AUTHOR]

The dual-scrambling scheme that combines position transformation and bit-plane transformation is a popular image encryption scheme. However, such schemes need more key information, and the encryption and decryption processes are complicated. In addition, the existing quantum image dual-scrambling schemes mainly deal with square images. In this paper, we propose a hybrid scrambling encryption scheme for multi-mode quantum image representation (MQIR) images based on random permutation, in which the H × W quantum image is represented in MQIR. A random number generator factor s uniquely associates one of the random permutations of integers from 1 to a positive integer, so as to hybrid scramble both the pixel position and the binarized position of each pixel value. Meanwhile, the quantum circuits and some examples of scrambling are given. Furthermore, various analyses of the performance of this scheme were conducted, including effectiveness, key space, and computational complexity. By modifying the random generation factor to construct multiple binary grayscale images, the simulated results on the IBM Quantum Cloud platform demonstrate that the proposed quantum image encryption scheme is effective. In comparison to existing quantum image dual scrambling schemes, it is both simple and effective, offering a large key space, lower computational complexity, and applicability to non-square quantum images. [ABSTRACT FROM AUTHOR]

In this paper, we report an analysis of reverse current mechanisms observed in GaN Schottky barrier diodes leading to hysteretic behavior of the I–V curves at low temperature. By means of DC measurements from 33 to 475 K, we demonstrate the presence of two leakage mechanisms when comparing the experiments with the results obtained using a unified model to predict the ideal reverse current of the diode. Poole–Frenkel emission is the dominant mechanism for temperatures above 200 K, while trap-assisted tunneling prevails for lower temperatures, where also, hysteresis cycles are revealed by means of DC dual-sweep voltage measurements. The energy of the corresponding traps has also been determined, being around 0.2 and 0.45 eV, respectively. The hysteresis phenomenon is attributed to the bias-induced occupancy of the energy states originating the leakage-current processes, which leads to the reduction of the reverse current after a high negative voltage is applied to the diode. [ABSTRACT FROM AUTHOR]

Electrospinning is a cost-effective but very intricate method of producing polymeric nanofibers at room temperature. Unfortunately however, it is extremely difficult to predict the diameter or other properties of the fibers produced via electrospinning a prior. In this paper, we present a new approach to simulate fiber formation during electrospinning. Our work builds on the mathematical framework that was originally developed by Reneker and Yarin in 2000. Our approach incorporates the 3D electrostatic field that surrounds the fiber in a Lagrangian discrete particle tracking algorithm that tracks the trajectory of the fiber in air and predicts its deposition velocity and diameter. We investigate the effects of electrostatic field spatial variation on fiber electrospinning and compare our results with those obtained using a constant electrostatic field, the traditional approach, and with experiments (conducted using polyurethane). We considered three different electrospinning configurations of single-needle-plate-collector, single-needle-drum-collector, and two-needles-drum-collector to investigate how different electrostatic fields impact fiber formation. The computational model developed in this work helps to advance the current state of the art in modeling the electrospinning process. [ABSTRACT FROM AUTHOR]

Realization of microwave-absorbing materials with "small thickness, light weight, broad bandwidth, and low reflectivity" is an invariable topic. In this paper, Sm2Fe14BHx/polyurethane (SFBH/PU) composites with planar anisotropy were prepared by reduction–diffusion (R/D) and water bath hydrogenation (WBH) process. A minimum reflection loss (RL) value reaches −59.7 dB at the perfect matching frequency of 13.79 GHz with a thickness of only 1.035 mm. Compared with unhydrogenated SFB, the bandwidth and reflectivity are significantly improved. It is mainly attributed to the fact that introduction of hydrogen atoms effectively modulates the electromagnetic parameters and increases the Snoek limit ((μ i − 1) f r) , which leads to the improvement of the high-frequency microwave absorption performance. In addition, the bandwidth equation is derived and simplified from the perspective of the reflected wave at the interface, which is in good agreement with the measured results. [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]

Modeling excited state processes in molecular crystals is relevant for several applications. A popular approach for studying excited state molecular crystals is to use cluster models embedded in point charges. In this paper, we compare the performance of several embedding models in predicting excited states and S1–S0 optical gaps for a set of crystals from the X23 molecular crystal database. The performance of atomic charges based on ground or excited states was examined for cluster models, Ewald embedding, and self-consistent approaches. We investigated the impact of various factors, such as the level of theory, basis sets, embedding models, and the level of localization of the excitation. We consider different levels of theory, including time-dependent density functional theory and Tamm–Dancoff approximation (TDA) (DFT functionals: ωB97X-D and PBE0), CC2, complete active space self-consistent field, and CASPT2. We also explore the impact of selection of the QM region, charge leakage, and level of theory for the description of different kinds of excited states. We implemented three schemes based on distance thresholds to overcome overpolarization and charge leakage in molecular crystals. Our findings are compared against experimental data, G0W0-BSE, periodic TDA, and optimally tuned screened range-separated functionals. [ABSTRACT FROM AUTHOR]

In this paper, we demonstrate that the weak temperature dependence of the structure factor of supercooled liquids, a defining feature of the glass transition, is a consequence of the averaging of the scattering intensity due to angular averaging. We show that the speckle at individual wavevectors, calculated from a simulated glass former, exhibits a Debye–Waller factor with a sufficiently large temperature dependence to represent a structural order parameter capable of distinguishing liquid from glass. We also extract from the speckle intensities a quantity proportional to the variance of the local restraint, i.e., a direct experimental measure of the amplitude of structural heterogeneity. [ABSTRACT FROM AUTHOR]

As an optimal one-dimensional reaction coordinate, the committor function not only describes the probability of a trajectory initiated at a phase space point first reaching the product state before reaching the reactant state but also preserves the kinetics when utilized to run a reduced dynamics model. However, calculating the committor function in high-dimensional systems poses significant challenges. In this paper, within the framework of milestoning, exact expressions for committor functions at two levels of coarse graining are given, including committor functions of phase space point to point (CFPP) and milestone to milestone (CFMM). When combined with transition kernels obtained from trajectory analysis, these expressions can be utilized to accurately and efficiently compute the committor functions. Furthermore, based on the calculated committor functions, an adaptive algorithm is developed to gradually refine the transition state region. Finally, two model examples are employed to assess the accuracy of these different formulations of committor functions. [ABSTRACT FROM AUTHOR]

In a recent paper, Becke et al. [J. Chem. Phys. 158, 151103 (2023)] presented a novel double hybrid density functional, "DH23," whose terms are based on good physics. Its 12 coefficients were trained on the GMTKN55 (general main-group thermochemistry, kinetics, and noncovalent interactions) chemical database of Goerigk et al. [Phys. Chem. Chem. Phys. 19, 32184 (2017)]. The lowest GMTKN55 "WTMAD2" error to date for any hybrid or double hybrid density functional was obtained (1.76 kcal/mol). Here, we make some revisions to DH23 and test its efficacy on reference data beyond GMTKN55, namely, organometallic reaction energies and barrier heights. The results confirm that DH23 is robust outside its training set. In the process, a slightly smaller GMTKN55 WTMAD2 of 1.73 kcal/mol is achieved. [ABSTRACT FROM AUTHOR]

Cytoskeletal gels are engineered prototypes that mimic the contractile behavior of a cell in vitro. They are composed of an active polymer matrix and a liquid solvent. Their contraction kinetics is governed by two dynamic phenomena: mechanotransduction (molecular motor activation) and solvent diffusion. In this paper, we solve the transient problem for the simple case of a thin gel slab in uniaxial contraction under two extreme conditions: motor-limited or slow motor (SM) activation regime, and diffusion-limited or fast motor (FM) activation regime. The former occurs when diffusion is much faster than mechanotransduction, while the latter occurs in the opposite case. We observe that in the SM regime, the contraction time scales as t / t 0 ∼ (λ / λ 0) − 3 , with t 0 being the nominal contraction time, and λ and λ 0 being the final and initial stretches of the slab. t 0 is proportional to 1 / w ˙ , where w ˙ is the average mechanical power generated by the molecular motors per unit reference (dry polymer) volume. In the FM regime, the contraction time scales as t / t 1 ∼ (1 − λ / λ 0) 2 , with t 1 being the nominal contraction time, here proportional to the ratio L 2 / D , where L is the reference (dry polymer) thickness, and D is the diffusivity of the solvent in the gel. The transition between the SM and FM regimes is defined by a characteristic power density w ˙ ∗ , where w ˙ ≪ w ˙ ∗ gives the SM regime and w ˙ ≫ w ˙ ∗ gives the FM regime. Intuitively, w ˙ ∗ is proportional to D / L 2 , where, at a given power density w ˙ , a thinner gel slab (smaller L) or including smaller solvent molecules (higher D) is more likely to be in the SM regime given that solvent diffusion will occur faster than motor activation. [ABSTRACT FROM AUTHOR]

The vibration of a transformer core induced by magnetostriction is closely related to the environment and safety of devices. The DC bias excitation leads to the over saturation of the transformer core and causes more severe vibration. In this paper, a magnetic-mechanical strong coupling model based on a fixed-point time-periodic 2D finite element method with excitation voltage and DC bias current as the input is established in which the vector magnetic potential A, winding current I, and displacement in the core u are simultaneously taken as solution variables, and the fixed-point reluctivity is introduced to deal with the nonlinear problem of the core. In this model, the magnetic field and mechanical field are associated with the piezomagnetic equations and variational principle, and the circuit and magnetic fields are connected through the law of electromagnetic induction. The equivalent thickness of the core model and the determination of the initial value are discussed. A test transformer with a laminated core is made for experimental measurement. The accuracy and efficiency of the model proposed are verified by comparing the calculated results with the experimental results, and the influence of DC bias components on the magnetic characteristics and vibration of the transformer core is analyzed. [ABSTRACT FROM AUTHOR]

The targeted concentration of acoustic waves has significant implications for industrial nondestructive testing, ultrasound diagnosis, and medical treatment. Most conventional sound-focusing metasurfaces suffer from an untunable focus, narrow bandwidth, and fixed geometric configurations, which severely constrain their practical utility. In this paper, we propose a reconfigurable acoustic coding metasurface composed of two coding units with high transmittance and transmitted phases of 0 and π for realizing tunable and broadband sound focusing. Through the straightforward manipulation of each unit structure and alterations in the coding sequences, precise control of the focus position across the entire working plane is attainable, enabling both tunable axial-axis and off-axis sound-focusing effects. Moreover, the sound-focusing performance of the proposed metasurface is excellent within a broad frequency range from 3000 to 5500 Hz. The experimental results are consistent with theoretical expectations and numerical simulations. This work lays a practical foundation for the design of acoustic devices for tunable and broadband sound focusing. [ABSTRACT FROM AUTHOR]

Influence of chemical composition on the bandgap of AlGaInAs deposited on InP is often calculated using models for unstrained composition and then corrected for strain-induced bandgap energy changes using deformation potentials. This method relies on up to 25 coefficients, many of which are burdened with large uncertainty. In this paper, a large set of experimental data is used to verify the accuracy of existing approaches and to search for optimal deformation potentials. It is shown that the main source of inaccuracy is not the deformation potentials, but the unstrained bandgap formulas. Additionally, a novel model is proposed, yielding the highest accuracy on our dataset. For the first time, composition determination of a quaternary alloy on InP is reported using inductively coupled plasma-optical emission spectrometry, which is used as a benchmark for modeling. [ABSTRACT FROM AUTHOR]

Coherent Ising Machine (CIM) is a network of optical parametric oscillators that solve combinatorial optimization problems by finding the ground state of an Ising Hamiltonian. In CIMs, a problem arises when attempting to realize the Zeeman term because of the mismatch in size between interaction and Zeeman terms due to the variable amplitude of the optical parametric oscillator pulses corresponding to spins. There have been three approaches proposed so far to address this problem for CIM, including the absolute mean amplitude method, the auxiliary spin method, and the chaotic amplitude control (CAC) method. This paper focuses on the efficient implementation of Zeeman terms within the mean-field CIM model, which is a physics-inspired heuristic solver without quantum noise. With the mean-field model, computation is easier than with more physically accurate models, which makes it suitable for implementation in field programmable gate arrays and large-scale simulations. First, we examined the performance of the mean-field CIM model for realizing the Zeeman term with the CAC method, as well as their performance when compared to a more physically accurate model. Next, we compared the CAC method to other Zeeman term realization techniques on the mean-field model and a more physically accurate model. In both models, the CAC method outperformed the other methods while retaining similar performance. [ABSTRACT FROM AUTHOR]

Efficient absorption of solar radiation holds the key to photothermal utilization; however, realizing solar absorber designs with high absorption efficiency remains challenging. Herein, a nickel-based metamaterial selective solar absorber with a nanopillar array structure was proposed to realize nearly perfect optical absorption over a broad spectrum. The average absorbance is up to 96% in the 300–2033 nm wavelength range. Notably, a reasonably detailed analysis of the physical mechanism of the proposed absorber was performed in this paper, attributing the exceptional broadband absorption to the concurrent interaction with surface plasmon resonance, quarter-wavelength resonance, and electric dipole resonance. The absorption efficiency declines significantly when λ > 2.5 μm, with only 20% absorptivity at λ = 6 μm in the radiation-absorbing transition region. This decline is desirable, as it contributes to reducing the emissivity in the mid-infrared range and, therefore, prevents self-radiation. The results demonstrate that the selective absorber possesses the potential to capture solar energy within a broadband, while avoiding undesirable self-radiation, thereby enhancing the integral efficiency of the solar energy conversion system. Moreover, the absorption spectrum shows insensitivity to polarization and angle of incidence. The selective solar absorber proposed here offers excellent performance with a simple structure, showing great promise in the field of photothermal conversion. [ABSTRACT FROM AUTHOR]

For over half a century, traditional silicon-based integrated circuits (ICs) have been the basis of computational electronics and are widely used in computers, cell phones, and other fields. With the rapid development of human society, silicon-based semiconductor technology is approaching its physical and engineering limits. Our increasing diversity of non-traditional computing needs, such as ultra-small, ultra-fast, ultra-low-power wearables, and space radiation protection, is driving the search for new electronic materials. Semiconducting single-walled carbon nanotubes (s-SWCNTs) have many excellent electrical properties, such as high carrier mobility and high ballistic transport, making them strong candidates for new semiconductor materials in the post-Moore era. Carbon-based electronic technology has been developed for over 20 years, and the fundamental issues such as the material purification of s-SWCNTs, preparation prospects of s-SWCNT-based field-effect transistors (CNT FETs), and device physics based on CNT FETs have been basically solved. However, the chiral diversity of s-SWCNTs may lead to problems such as fluctuations in the electrical performance of CNT FETs, limiting the application of s-SWCNTs in high-end ICs. Monochiral s-SWCNTs not only have excellent electrical properties but also have a controllable structure and uniformity, which are crucial for the high-end IC of CNTs. However, some problems exist in the purity and yield of monochiral s-SWCNT preparation and the optimization of monochiral CNT FETs. Therefore, the chiral sorting of CNTs is reviewed in this paper, and the progress of polymer reprocessing in chiral separation is highlighted. Then, the research progress of monochiral CNT FETs is introduced, and possible development directions are summarized and analyzed. Finally, the application prospects of chiral-enriched s-SWCNTs include challenges and future opportunities. [ABSTRACT FROM AUTHOR]

Due to the incoherent superposition of various color light transmission matrices (TMs) in space, it has always been a challenge to measure the multi-color light TMs directly or indirectly in the field of wavefront shaping. In this paper, a hybrid algorithm for indirectly measuring the TMs of multi-color light is proposed. The prominent feature of this algorithm is that the spatial and frequency domain information of the speckle patterns is simultaneously input into the multi-input fully connected neural network. Compared with previous spatial data-driven methods, our method can better learn the mapping relationships hidden behind the color samples, making the measurement of the TMs of multi-color light through the scattering media more accurate. Experimental results show that the enhancement factor of multi-point multi-color light focusing using the hybrid algorithm is improved by about 27% compared with the genetic algorithm, and the number of iterations is reduced by about 47%. The hybrid algorithm presents a new idea for multi-color light focusing, which is of great significance for wavefront shaping in complex optical fields. [ABSTRACT FROM AUTHOR]

The described method is intended for application as a diagnostic tool for a nonstationary, short-lived plasma (in particular, for the laser-produced plasma). It is based on taking into account the lifetime of a laser-produced plasma, which is so short (several nanoseconds) that it is not enough for the ionization equilibrium to be established. Among mechanisms leading to appearance of an ion with a given charge Z in the plasma, only the electron-collisional ionization is considered, because contributions of other phenomena turn out to be negligible. The method is discussed as an example of a plasma excited on the Xe gas-jet target. The necessary collisional cross sections of ions from+7Xe to+16Xe have been calculated specifically for this study using a quantum-mechanical numerical simulation, with its principles and features being also presented in the paper. To demonstrate capabilities of the method, it has been applied to one of the experimental cases when the plasma was produced by the laser beam focused on the Xe gas-jet target. The time-integrated energy of laser radiation absorbed in the plasma was measured, and the absorption coefficient, μ, was derived from it with a correction for the plasma lifetime, which was several times shorter than the laser pulse. Using the method described here, the values of ⟨ Z ⟩ and then μ were calculated as a function of temperature. The time-averaged plasma temperature, T, in the above-mentioned experiment was believed to be equal to that at which the calculated and experimentally determined values of μ coincided. The following results were obtained: T = 42 eV, ⟨ Z ⟩ = 10.2. [ABSTRACT FROM AUTHOR]

Polymer models describing the statistics of biomolecules under confinement have applications to a wide range of single-molecule experimental techniques and give insight into biologically relevant processes in vivo. In this paper, we determine the transverse position and bending correlation functions for a wormlike chain confined within slits and cylinders (with one and two confined dimensions, respectively) using a mean-field approach that enforces rigid constraints on average. We show the theoretical predictions accurately capture the statistics of a wormlike chain from Monte Carlo simulations in both confining geometries for both weak and strong confinement. We also show that the longitudinal correlation function is accurately computed for a chain confined to a slit and leverages the accuracy of the model to suggest an experimental technique to infer the (often unobservable) transverse statistics from the (directly observable) longitudinal end-to-end distance. [ABSTRACT FROM AUTHOR]

TurboGenius is an open-source Python package designed to fully control ab initio quantum Monte Carlo (QMC) jobs using a Python script, which allows one to perform high-throughput calculations combined with TurboRVB [Nakano et al. J. Phys. Chem. 152, 204121 (2020)]. This paper provides an overview of the TurboGenius package and showcases several results obtained in a high-throughput mode. For the purpose of performing high-throughput calculations with TurboGenius, we implemented another open-source Python package, TurboWorkflows, that enables one to construct simple workflows using TurboGenius. We demonstrate its effectiveness by performing (1) validations of density functional theory (DFT) and QMC drivers as implemented in the TurboRVB package and (2) benchmarks of Diffusion Monte Carlo (DMC) calculations for several datasets. For (1), we checked inter-package consistencies between TurboRVB and other established quantum chemistry packages. By doing so, we confirmed that DFT energies obtained by PySCF are consistent with those obtained by TurboRVB within the local density approximation (LDA) and that Hartree–Fock (HF) energies obtained by PySCF and Quantum Package are consistent with variational Monte Carlo energies obtained by TurboRVB with the HF wavefunctions. These validation tests constitute a further reliability check of the TurboRVB package. For (2), we benchmarked the atomization energies of the Gaussian-2 set, the binding energies of the S22, A24, and SCAI sets, and the equilibrium lattice parameters of 12 cubic crystals using DMC calculations. We found that, for all compounds analyzed here, the DMC calculations with the LDA nodal surface give satisfactory results, i.e., consistent either with high-level computational or with experimental reference values. [ABSTRACT FROM AUTHOR]

In this paper, a global and full-dimensional potential energy surface at the 2A″ ground state for the Al + O2 → AlO + O reaction was constructed, for the first time, based on extensive electronic structure calculations using the doubly hybrid functional XYG3 and potential energy surface fittings by neural networks. Details of the reaction paths have been analyzed. It was found that both two intermediates, the cyclic-AlO2 and the linear-OAlO, were able to dissociate to the AlO + O products, and the isomerization process between these two intermediates was controlled by conical intersections between two 2A″ states. Ro-vibrational state resolved integral cross sections have also been calculated at collision energies from 1.0 to 10.0 kcal/mol. The results support the harpooning mechanism in this metal-oxidant-involved reaction. [ABSTRACT FROM AUTHOR]

Instanton-based rate theory is a powerful tool that is used to explore tunneling in many-dimensional systems. Yet, it diverges at the so-called "crossover temperature." Using the uniform semiclassical transmission probability of Kemble [Phys. Rev. 48, 549 (1935)], we showed recently that in one dimension, one might derive a uniform semiclassical instanton rate theory, which has no divergence. In this paper, we generalize this uniform theory to many-dimensional systems. The resulting theory uses the same input as in the previous instanton theory, yet does not suffer from the divergence. The application of the uniform theory to dissipative systems is considered and used to revise Wolynes' well-known analytical expression for the rate [P. G. Wolynes, Phys. Rev. Lett. 47, 968 (1981)] so that it does not diverge at the "crossover temperature." [ABSTRACT FROM AUTHOR]

In this paper, we investigated the properties of transition metal (TM)-doped α - G a 2 O 3 using first-principles calculations and Monte Carlo simulations. α - G a 2 O 3 is a wide-bandgap semiconductor material with enhanced performance and lower fabrication costs on sapphire substrates compared to β - G a 2 O 3 . Doping with TMs can modify electrical transport, optical absorption, and magnetic properties, yet theoretical studies on this are scarce. Our study focused on V, Cr, Mn, and Fe impurities. We introduced a newly proposed scheme for efficiently determining the ground-state defect configuration during structural relaxation. We adopt a recent, novel image charge correction method to accurately calculate formation enthalpy and thermodynamic transition levels for spin-polarized transition metal ion doping, without employing the empirical dielectric constant. Results showed Cr ions tend to neutral substitutional Ga, while V, Mn, and Fe impurity ions tend to carry a negative charge in common n-type α - G a 2 O 3 . Magnetic moments and spin-splitting impurity levels primarily arise from transition metal impurities and their d orbitals. We used the generalized four-state method to calculate exchange interaction constants between substitution lattice sites and identified (anti) ferromagnetic couplings at specific distances in a 120-atom supercell, which are negligible in total energy calculations. Monte Carlo simulations indicated a Curie temperature of 360 K in n-type α - G a 2 O 3 : Mn system with 12.5% doping, suggesting intrinsic ferromagnetic ordering based on the Heisenberg model. Our study contributes to understanding TM-doped α - G a 2 O 3 electronic structure and magnetic properties through improved methodologies. The approach can be applied in research involving other TM-doped oxides or wide-bandgap semiconductors. [ABSTRACT FROM AUTHOR]

In this paper, we examined the effects of proximity-induced interactions such as Rashba spin-orbit coupling and effective Zeeman fields (EZFs) on the optical spectrum of n -type and p -type monolayer (ML)-MoS 2. The optical conductivity is evaluated using the standard Kubo formula under random-phase approximation by including the effective electron–electron interaction. It has been found that there exist two absorption peaks in n -type ML-MoS 2 and two knife shaped absorptions in p -type ML-MoS 2 , which are contributed by the inter-subband spin-flip electronic transitions within conduction and valence bands at valleys K and K ′ with a lifted valley degeneracy. The optical absorptions in n -type and p -type ML-MoS 2 occur in THz and infrared radiation regimes and the position, height, and shape of them can be effectively tuned by Rashba parameter, EZF parameters, and carrier density. The interesting theoretical predictions in this study would be helpful for the experimental observation of the optical absorption in infrared to THz bandwidths contributed by inter-subband spin-flip electronic transitions in a lifted valley degeneracy monolayer transition metal dichalcogenides system. The obtained results indicate that ML-MoS 2 with the platform of proximity interactions make it a promising infrared and THz material for optics and optoelectronics. [ABSTRACT FROM AUTHOR]