Zone Center Research Articles

Effect of laser power on weld microstructure of AA6082 sheets remote laser welded by circular beam wobbling

This paper aims to investigate the combined effect of circular beam wobbling and varying laser power on crack formation, weld geometry, microstructure and hardness during remote laser welding of AA6082 alloy. AA6082 sheets of 2 mm thickness were joined in overlap weld configuration using wobbling mode remote laser welding at 4 kW, 3 kW and 2.5 kW. Full penetration was achieved in the joints made at 4 kW and 3 kW, with severe crack formation. Welds at 2.5 kW showed partial penetration and no cracks; however, porosity formation was observed. While no significant change was observed in the dendritic structure and compound contents in fusion zones with full penetration, compound clusters dominated by Cu and Si elements were revealed in the seam root region at 2.5 kW (partial penetration). In full penetration welds (4 and 3 kW), the hardness decreased in the center of the fusion zone but increased from the surface to the root zone. However, for the partial penetration weld (2.5 kW), a limited change in the hardness values determined in the same direction was observed.

Prediction of geothermal temperature field by multi-attribute neural network

Hot dry rock (HDR) resources are gaining increasing attention as a significant renewable resource due to their low carbon footprint and stable nature. When assessing the potential of a conventional geothermal resource, a temperature field distribution is a crucial factor. However, the available geostatistical and numerical simulations methods are often influenced by data coverage and human factors. In this study, the Convolution Block Attention Module (CBAM) and Bottleneck Architecture were integrated into UNet (CBAM-B-UNet) for simulating the geothermal temperature field. The proposed CBAM-B-UNet takes in a geological model containing parameters such as density, thermal conductivity, and specific heat capacity as input, and it simulates the temperature field by dynamically blending these multiple parameters through the neural network. The bottleneck architectures and CBAM can reduce the computational cost while ensuring accuracy in the simulation. The CBAM-B-UNet was trained using thousands of geological models with various real structures and their corresponding temperature fields. The method’s applicability was verified by employing a complex geological model of hot dry rock. In the final analysis, the simulated temperature field results are compared with the theoretical steady-state crustal ground temperature model of Gonghe Basin. The results indicated a small error between them, further validating the method's superiority. During the temperature field simulation, the thermal evolution law of a symmetrical cooling front formed by low thermal conductivity and high specific heat capacity in the center of the fault zone and on both sides of granite was revealed. The temperature gradually decreases from the center towards the edges.

Light emission from ion-implanted SiGe quantum dots grown on Si substrates

We report on electroluminescence spectroscopy experiments demonstrating room-temperature light emission from heavily alloyed SiGe quantum dots, for which the light emission properties are enhanced by incorporated split-[110] self-interstitials. The quantum dots are formed during molecular beam epitaxy deposition of Si0.6Ge0.4 alloys on n-doped silicon-on-insulator substrates. To create the split-[110] self-interstitials the quantum dots were co-implantated in-situ using Si and Ge ions. The hybrid emitters were further embedded into the intrinsic region of a p-i-n diode structure to enable electrical pumping. Similar to previous theoretical results on unstrained Ge-based quantum dots containing these defects, radiative direct transitions are possible for these SiGe light emitters. However, in SiGe dots these transitions are not at the Brillouin zone center. Instead, first-principles calculations indicate that the presence of the split-[110] self-interstitial defect in strained and unstrained SiGe can lead to optically direct transitions in momentum space in the X-direction of the Brillouin zone.

Bound states in the continuum in divided triangular hole metasurfaces

We investigate the bound states in the continuum (BICs) in dielectric metasurfaces consisting of a two-part divided triangular hole in the unit cell of a square lattice, with emphasis on the generation, splitting, and merging of BICs. At the smallest height ratio between the upper triangular and the lower trapezoidal holes, the accidental BIC with an extremely large quality factor emerges on an isolated dispersion band at the Brillouin zone center, which is recognized as a polarization singularity (V point) with an integer topological charge. As the height ratio increases, the accidental BIC is split into a pair of circularly polarized states, which are polarization singularities (C points) with half-integer topological charges. The two states depart from each other to a maximum distance, and then approach each other as the height ratio continues to change. They finally merge to another polarization singularity (V point) with an integer topological charge, which is identified as the Friedrich-Wintgen BIC that occurs near the avoided crossing between two interacting dispersion bands.

Mechanical and thermodynamic stability of the high melting point and hardness metallic anti-perovskite Cr[formula omitted]GeN

Utilizing density functional and perturbation theory, combined with ab initio molecular dynamics methods, we investigate the phonon and vibrational properties, mechanical and thermodynamic characteristics, as well as melting points of the tetragonal and cubic phases of anti-perovskite nitride Cr3GeN. Our findings demonstrate that the cubic phase is stable at high temperatures but exhibits the softening of the optical phonon mode at the Brillouin zone center at low temperatures, thereby transforming into the tetragonal phase. Both the tetragonal and cubic phases exhibit mechanical robustness and satisfy the conditions for mechanical stability. As a metallic compound, the anti-perovskite Cr3GeN additionally possesses high hardness and melting point, thus stimulating high hardness and temperature applications.

Biophysical features of using a recombination sensor to detect lactate dehydrogenase: sensitivity mechanisms analysis

Background. Most pathologies of the human body (in particular, malignant neoplasms, myocardial hypoxia, liver diseases, etc.) are accompanied by a violation of the integrity of cells in target tissues and the release of intracellular macromolecules into the extracellular environment. Thus, an important diagnostic and prognostic indicator is the level of activity of certain enzymes in blood serum, which are normally intracellular. One of the most promising areas of modern medical electronics and biophysics is the development and optimization of enzyme screening methods in biological fluids. In this study, we aimed to investigate the biophysical characteristics of using a recombination sensor for determining LDH activity in biological fluids. Materials and Methods. Experiments were performed on preparations of standard human blood serum. The reference determination of lactate dehydrogenase activity was carried out photometrically based on the change (decrease) in the concentration of the reduced form of the NADH coenzyme. The passage of the lactate dehydrogenase reaction was experimentally recorded by measuring the photocurrent of a silicon structure with a buried barrier under light irradiation from the region of strong absorption (λ = 532 nm). Results. The biophysical features of the device were studied. The detection of lactate dehydrogenase becomes possible due to the transfer of a hydrogen ion from nicotinamide adenine dinucleotide (NADH) to pyruvate, as a result of which lactate and NAD+ are formed. The effect is explained by the local electrostatic influence on the parameters of the recombination centers in the near-surface bending zone near the silicon surface, which leads to a change in the surface recombination rate. Conclusions. Our approach can be considered as a promising way to develop a highly sensitive method for the detection of lactate dehydrogenase. It has been experi­mentally shown that effective detection is possible in two changes at the surface ben­ding of the deep barrier silicon substrate zone.

Canted spin order as a platform for ultrafast conversion of magnons

Traditionally, magnetic solids are divided into two main classes—ferromagnets and antiferromagnets with parallel and antiparallel spin orders, respectively. Although normally the antiferromagnets have zero magnetization, in some of them an additional antisymmetric spin–spin interaction arises owing to a strong spin–orbit coupling and results in canting of the spins, thereby producing net magnetization. The canted antiferromagnets combine antiferromagnetic order with phenomena typical of ferromagnets and hold great potential for spintronics and magnonics1–5. In this way, they can be identified as closely related to the recently proposed new class of magnetic materials called altermagnets6–9. Altermagnets are predicted to have strong magneto-optical effects, terahertz-frequency spin dynamics and degeneracy lifting for chiral spin waves10 (that is, all of the effects present in the canted antiferromagnets11,12). Here, by utilizing these unique phenomena, we demonstrate a new functionality of canted spin order for magnonics and show that it facilitates mechanisms converting a magnon at the centre of the Brillouin zone into propagating magnons using nonlinear magnon–magnon interactions activated by an ultrafast laser pulse. Our experimental findings supported by theoretical analysis show that the mechanism is enabled by the spin canting.

Observation of lymphadenopathy, systemic symptoms, and treatment in suspected indolent cutaneous B-cell lymphomas.

Following the initial diagnosis of a marginal zone or follicle center lymphoma on skin biopsy, patients undergo staging to determine the extent of disease. We sought to characterize the frequency that these patients were found to have a systemic nodal disease upon work-up as well as the impact of imaging on disease management. We conducted a retrospective chart review of patients presenting with a working diagnosis of PCMZL or PCFCL treated at The Ohio State University from 1990 to 2022. Data collected included: patient history, progress notes, virtual encounters, laboratory results, presentation features, imaging, and pathology. Biomarkers included ANA, SSA/SSB, BCL6 and H. Pylori labs, bone marrow biopsies, positive imaging, and need of systemic medication and mortality. 71 patients with suspected PCMZL and PCFCL were identified. 66 of 71 patients underwent imaging. Of this group, 12 patients (9 with suspected PCFCL and 3 with suspected PCMZL) demonstrated lymphadenopathy on imaging. Of these 12 patients, 5 underwent biopsy of suspected lymph nodes, and 3 had biopsy-proven nodal involvement and received systemic therapy. Of the remaining 7 patients with evidence of lymphadenopathy on imaging, 4 were thought to have reactive lymph nodes, and 3 were treated empirically with systemic chemotherapy due to the extent or progression of their disease. Of patients with imaging negative for lymphadenopathy, 3 of 52 (5.8%) patients with received systemic treatment, while 49 of 52 patients (94.2%) received localized treatment. Most of the relationships between this data were correlational and patients selected for this study were limited to a single institution. Prospective study of the role of imaging without subsequent lymph biopsy to direct treatment decisions is warranted.

Kinetics of pyrolysis and Computational Fluid Dynamics modeling of low metamorphic coal

AbstractThis study explores the low‐temperature pyrolysis kinetic of low metamorphic grade coal from Northern Shaanxi, utilizing Fourier transform infrared (FT‐IR) spectroscopy to analyze the characteristics of various functional groups over a 293–1023 K temperature range. A kinetic model, correlating with the pyrolysis behaviors of these groups, was developed through thermal analysis kinetics. Computational fluid dynamics (CFD) technology simulated the furnace's flow dynamics, allowing an examination of the physical field alterations and functional group evolution during pyrolysis. Results showed that the pyrolysis kinetic functions for aromatic C–H, C=C, C–O, and •OH, along with temperature, pressure, and velocity fields, were successfully integrated into the simulation. This integration provided detailed insights into the temperature profile, pressure distribution, flow velocities, and functional group distribution in the furnace. Aliphatics, exhibiting the largest mass fraction and wide pyrolysis temperature range, and •OH radicals with the highest activation energy were concentrated in the furnace's pyrolysis zone center. C=C's distribution was influenced by aromatic C–H and aliphatics, showing a complementary pattern. The oxygen‐containing groups C–O and C=O had similar pyrolysis mechanisms and uniform distribution. The functional groups' mass fractions were ranked from highest to lowest as follows: aliphatics > •OH > aromatic C–H > C–O > C=C > C=O.

ENVIRONMENTAL ASSESSMENT OF SOIL STATE IN THE IMPACT ZONE OF THE SREDNEURALSKY COPPER SMELTER

As part of the study of the ecological state of soils and vegetation in the zone of impact of the Sredneuralsky Copper Smelter (SUMZ), the following tasks were solved: the content of heavy metals in the soils of the test sites laid within the zone of impact of the SUMZ was determined; macrokinetic patterns of seasonal dynamics of the normalized relative vegetation index (NDVI) at the test sites in the zone of impact of the SUMZ were revealed; macrokinetic patterns of vegetation response in the form of NDVI, calculated according to MODIS and Landsat 8 data, to soil pollution by a complex of heavy metals in the zone of impact of the SUMZ were revealed; soil quality was ranked according to the patterns of vegetation response in the form of NDVI to soil pollution by a complex of heavy metals within the boundaries of the natural protection zone (NZZ) of the SUMZ according to 2023. The intra-seasonal dynamics of photosynthetically active biomass in the form of NDVI was modeled using a theoretical growth equation based on MODIS satellite data. The seasonal maximum of the vegetation index at the trial sites in 2012 fell on the 25-28 week. In 2023, it occurred on the 27-33 week, depending on the location of the sampling point. The rate of maximum achievement is characterized by weak intra-seasonal and interannual variation. The patterns of changes in the concentration of photosynthetically active biomass in the form of maximum NDVI for the 2023 season in response to the gross content of a complex of heavy metals (Cu, Pb, Cd and Zn) in the soil of the test sites were modeled using the theoretical equation of dose dependence. The maximum permissible level of the heavy metal complex in the soil in the form of a geometric mean, which does not cause a decrease in the values of the vegetation index calculated according to the data of the MODIS and Landsat 8 satellites, was 101 and 106 mg·kg-1, respectively. The analysis of histograms of the distribution of NDVI values within the NZZ was carried out, which showed how the true frequencies of occurrence of the values of the vegetation index correspond to the empirical boundary of the NZZ associated with the maximum dose dependence point identified by the study of the 2012. The nature of the distribution of true NDVI values for the NZZ exclusively fully supports the used zoning theory based on the analysis of dose dependence. The modern boundaries of the SUMZ natural protection zone are 4-7 km away from the center of the sanitary protection zone.

Study on the Image Construction of Shenzhen in Foreign Media

As China's special economic zone and technological innovation center, Shenzhen enjoys a high reputation at home and abroad. This study aims to observe overseas media reports on Shenzhen in recent years and explore its image construction through the method of combining corpus and critical discourse analysis. Based on the NOW corpus created by Brigham Young University in the United States, we find that the discourse construction of overseas media around Shenzhen stems from the image of its special economic zone and technological innovation. As a microcosm of China's reform and opening up, Shenzhen is portrayed as a modern, innovative and dynamic city. By analyzing the reports in the corpus, we find that overseas media mainly focus on Shenzhen's technology industry, innovation and entrepreneurship environment, and economic development mode. Shenzhen's status as China's technological innovation hub and its importance in global value chains are frequently mentioned in the reports. In addition, overseas media have also paid attention to Shenzhen's urban planning, environmental protection and international cooperation. Overall, overseas media coverage of Shenzhen presents a positive, modern image, emphasizing its importance and influence on the global stage. As a successful model of China's reform and opening up, Shenzhen is gradually becoming the focus of international attention, showing its charm and vitality as a modern city.

Effects of Childcare Hands-On Gardening on Preschoolers' (3-5 Years) Physical Activity in Semi-Arid Climate Zone.

How hands-on gardening impacts behaviors including healthy eating and physical activity during early childhood can be of critical importance for preventing the early onset of obesity. This study investigates how participating in hands-on gardening impacts preschoolers' (3-5 years old) physical activity (measured by accelerometers) in childcare centers in the semi-arid climate zone. The research was conducted in eight licensed childcare centers located in West Texas with 149 children (n = 149). Four childcare centers in the experimental group received hands-on garden interventions; the other four in the control group did not. In both experimental (intervention) and control (non-intervention) centers, children wore Actigraph GT3X+ accelerometers continuously for 5 days before and for 5 days after intervention (a total of 10 days). Results show that the duration of sedentary behavior of children in the experimental (intervention) group significantly decreased compared to children in the control (non-intervention) group. The finding suggests that the positive effects of childcare hands-on gardening on physical activity extend to semi-arid climate zones where gardening is challenging due to high temperatures and lack of annual rainfall. The research emphasizes the critical need to incorporate hands-on gardening in childcare centers as an obesity prevention strategy nationally in the US and beyond.

Research on the Grinding Process of Superhard Particles in the Fluidized Bed Opposed Jet Mill Based on the CFD-DEM Methodology

The process of superhard particle breakage in the grinding zone of the fluidized bed opposed jet mill is investigated using the CFD-DEM (computational fluid dynamics-discrete element method) coupling method with the Tavares UFRJ Breakage Model in the present study. The effects of structural and operational parameters, such as target plate structure, nozzle position, air inlet velocity, and feed rate, on the equipment stress distribution, airflow velocity, pressure field, particle velocity, and cumulative particle size distribution are thoroughly studied to determine the optimal structural and operational parameters. Experimental validation is conducted, including scanning electron microscope (SEM) observation of particle morphology and analysis of particle size distribution of ground product particles. The simulation results indicate that the wear rate of the structure without a target plate is lower than that of the structure with a target plate in the grinding central zone. Therefore, the structure without a target plate is chosen for further investigation. The cumulative particle size distribution after grinding is influenced by nozzle position, air inlet velocity, and feed rate. The particle D50 is positively correlated with nozzle spacing and feed rate, while it is negatively correlated with air inlet velocity. The optimal grinding effect is achieved when the distance between the nozzle and the center of the grinding zone ranges from 52.5 mm to 72.55 mm, the air inlet velocity is 950 m/s, and the feed rate is 10.5 g/s. Through experimental investigation, it has been observed that when the feed rate is 10 g/s, the particle size distribution becomes more uniform. Furthermore, consistent trends in the cumulative particle size distribution in the experiment and simulation results can be found, which validates the present numerical model. It was observed that particles at low feed rates retain certain angular edges, while particle roundness increases at high feed rates.

π\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\pi$$\\end{document} quantization in the Berry phase by the multiple degenerate points

Semiconductors have a valence band consisting of multi-subbands. Inter-subband interaction causes multiple degenerate points near the Brillouin zone center Γ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Gamma$$\\end{document} even when the system exhibits space-reversal asymmetry. In the present study, we analyzed the effect of the existence of multiple degenerate points on topological features using Berry parameter investigation. For reasonable generalization, we propose a model Hamiltonian that represents multiple degeneracies in a two-dimensional quantum-well system. We also explored “topological” modifications through numerical calculations of the effective magnetic field and Berry’s connection and curvature. We found that the energy dependence of the Berry phase is affected by the interaction between degenerate points.Graphical abstract

Plasmon dispersion in bilayer cuprate superconductors

The essential building blocks of cuprate superconductors are two-dimensional CuO2 sheets interspersed with charge reservoir layers. In bilayer cuprates, two closely spaced CuO2 sheets are separated by a larger distance from the subsequent pair in the next unit cell. In contrast to single-layer cuprates, prior theoretical work on bilayer systems has predicted two distinct acoustic plasmon bands for a given out-of-plane momentum transfer. Here we report random phase approximation (RPA) calculations for bilayer systems which corroborate the existence of two distinct plasmon bands. We find that the intensity of the lower-energy band is negligibly small in most parts of the Brillouin zone, whereas the higher-energy band carries significant spectral weight. We also present resonant inelastic x-ray scattering (RIXS) experiments at the O K-edge on the bilayer cuprate Y0.85Ca0.15Ba2Cu3O7 (Ca-YBCO), which show only one dispersive plasmon branch, in agreement with the RPA calculations. In addition, the RPA results indicate that the dispersion of the higher-energy plasmon band in Ca-YBCO is not strictly acoustic but exhibits a substantial energy gap of approximately 250 meV at the two-dimensional Brillouin zone center. Published by the American Physical Society 2024

Acoustic and optical phonons in quasi-two-dimensional MPS3 antiferromagnetic semiconductors

We report the results of the investigation of the acoustic and optical phonons in quasi-two-dimensional antiferromagnetic semiconductors of the transition metal phosphorus trisulfide family with Mn, Fe, Co, Ni, and Cd as metal atoms. The Brillouin–Mandelstam and Raman light scattering spectroscopies were conducted at room temperature to measure the acoustic and optical phonon frequencies close to the Brillouin zone center and the Γ−A high symmetry direction. The absorption and index of refraction were measured in the visible and infrared ranges using the reflectometry technique. We found an intriguing large variation, over ∼28%, in the acoustic phonon group velocities in this group of materials with similar crystal structures. Our data indicate that the full-width-at-half-maximum of the acoustic phonon peaks is strongly affected by the optical properties and the electronic bandgap. The acoustic phonon lifetime extracted for some of the materials was correlated with their thermal properties. The results are important for understanding the layered van der Waals semiconductors and assessing their potential for optoelectronic and spintronic device applications.

Spatio-temporal prediction of groundwater vulnerability based on CNN-LSTM model with self-attention mechanism: A case study in Hetao Plain, northern China

Located in northern China, the Hetao Plain is an important agro-economic zone and population centre. The deterioration of local groundwater quality has had a serious impact on human health and economic development. Nowadays, the groundwater vulnerability assessment (GVA) has become an essential task to identify the current status and development trend of groundwater quality. In this study, the Convolutional Neural Network (CNN) and Long Short-Term Memory (LSTM) models are integrated to realize the spatio-temporal prediction of regional groundwater vulnerability by introducing the Self-attention mechanism. The study firstly builds the CNN-LSTM model with self-attention (SA) mechanism and evaluates the prediction accuracy of the model for groundwater vulnerability compared to other common machine learning models such as Support Vector Machine (SVM), Random Forest (RF), and Extreme Gradient Boosting (XGBoost). The results indicate that the CNN-LSTM model outperforms these models, demonstrating its significance in groundwater vulnerability assessment. It can be posited that the predictions indicate an increased risk of groundwater vulnerability in the study area over the coming years. This increase can be attributed to the synergistic impact of global climate anomalies and intensified local human activities. Moreover, the overall groundwater vulnerability risk in the entire region has increased, evident from both the notably high value and standard deviation. This suggests that the spatial variability of groundwater vulnerability in the area is expected to expand in the future due to the sustained progression of climate change and human activities. The model can be optimized for diverse applications across regional environmental assessment, pollution prediction, and risk statistics. This study holds particular significance for ecological protection and groundwater resource management.

Moiré Pattern Controlled Phonon Polarizer Based on Twisted Graphene.

Twisted van der Waals materials featuring Moiré patterns present new design possibilities and demonstrate unconventional behaviors in electrical, optical, spintronic, and superconducting properties. However, experimental exploration of thermal transport across Moiré patterns has not been as extensive, despite its critical role in nanoelectronics, thermal management, and energy technologies. Here, thefirst experimental study is conducted on thermal transport across twisted graphene, demonstrating a phonon polarizer concept from the rotational misalignment between stacked layers. The direct thermal and acoustic measurements,structural characterizations, and atomistic modeling, reveal a modulation up to 631% in thermal conductance with various Moiré angles, while maintaining a high acoustic transmission. By comparing experiments with density functional theory and molecular dynamics simulations, mode-dependent phonon transmissions are quantified based on the angle alignment of graphene band structures and attributed to the coupling among flexural phonon modes. The agreement confirms the dominant tuning mechanisms in adjusting phonon transmission from high-frequency thermal modes while having negligible effects on low-frequency acoustic modes near Brillouin zone center. This study offers crucial insights into the fundamental thermal transport in Moiré structures, opening avenues for the invention of quantum thermal devices and new design methodologies based on manipulations of vibrational band structures and phonon spectra.

Evolution of structural and electronic properties standardized description in rhenium disulfide at the bulk-monolayer transition

The structural and electronic properties of ReS2 different forms — three-dimensional bulk and two-dimensional monolayer — were studied within density functional theory and pseudopotentials. A method for standardizing the description of bulk unit cells and "artificial" slab unit cells for DFT research has been proposed. The preference of this method for studying zone dispersion has been shown. The influence of the vacuum layer thickness on specified special high-symmetry points is discussed. Electron band dispersion in both classical 3D Brillouin zones and transition to 2D Brillouin zones in the proposed two-dimensional approach using the Niggli form of the unit cell was compared. The proposed two-dimensional approach is preferable for low-symmetry layered crystals such as ReS2. It was established that the bulk ReS2 is a direct gap semiconductor (band gap of 1.20 eV), with the direct transition lying in the X point of the first Brillouin zone, and it is in good agreement with published experimental data. The reduction in material dimension from bulk to monolayer was conducted with an increasing band gap up to 1.45 eV, with a moving direct transition towards the Brillouin zone center. The monolayer of ReS2 is a direct-gap semiconductor in a wide range of temperatures, excluding only a narrow range at low temperatures, where it comes as a quasi-direct gap semiconductor. The transition, situated directly in the Γ-point, lies 3.3 meV below the first direct transition located near this point. The electronic density of states of ReS2 in the bulk and monolayer cases of ReS2 were analyzed. The molecular orbitals were built for both types of ReS2 structures as well as the electron difference density maps. For all types of ReS2 structures, an analysis of populations according to Mulliken and Voronoi was carried out. All calculated data is discussed in the context of weak quantum confinement in the 2D case.

Spacing-driven collapse of band gap and magnetic order in Sr3Ir2O7

Using first-principles methods, we investigated the effect of structural deformation on the electronic and magnetic properties of Sr3Ir2O7 by two tuning ways: reducing only the interlayer spacing and the uniaxial-like compression. In both cases, an insulator-metal transition is successfully achieved with significantly different Fermi surface features. The former consists of a hole pocket and an electronic pocket, while for the latter, a pseudo-gap is captured near the center of the crystallographic Brillouin zone. The anti-ferromagnetism collapses completely and is not fully synchronized with the closing of the Mott gap in two kinds of compression cases, indicating that the conventional correlation between magnetic order and Mott insulating state does not exist here. Our research is conducive to understand the nature of lattice distortion-induced electronic and magnetic transitions, and will be expected to provide a new theoretical reference for the experimental regulation of novel metallic properties in iridium.