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Study of the firing properties in a model for short-term memory 短期记忆模型的放电特性研究
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-08-13 DOI: 10.1007/s40042-026-01693-7
Myoung Won Cho, M. Y. Choi

Among cortical structures of various scales, macrocolumns are often proposed as the processing units that represent information or implement brain functions, according to the cell assembly theory. However, the precise role of macrocolumns in information processing remains unclear. In this study, we examine the firing properties of a cortical dynamics model to demonstrate how cortical blocks of a similar size to a macrocolumn serve as units that represent individual pieces of short-term memory information. Through analysis and simulations, we predict and observe the emergence of macrocolumn-sized activation clusters representing each piece of information in short-term memory. These clusters tend to remain in one place, much like a viscous substance, and spread out only minimally via short-range superficial connections. Instead, they can generate another activation that stores the same information in different locations via long-distance intercortical connections. These properties help to explain how the cerebrum can retain short-term memories for a long time—beyond the lifespan of activities maintained by recursive connections—and also why its capacity is severely limited as short-term memory.

根据细胞组装理论,在各种尺度的皮层结构中,大柱常被认为是表征信息或实现大脑功能的处理单元。然而,宏列在信息处理中的确切作用仍然不清楚。在这项研究中,我们研究了皮质动力学模型的放电特性,以证明与大柱大小相似的皮质块如何作为代表单个短期记忆信息的单元。通过分析和模拟,我们预测并观察到短期记忆中出现了代表每条信息的大柱大小的激活簇。这些星系团倾向于停留在一个地方,就像一种粘性物质,只通过短距离的表面连接最小限度地扩散。相反,它们可以产生另一种激活,通过长距离皮层间连接将相同的信息存储在不同的位置。这些特性有助于解释大脑如何能够长时间保持短期记忆——超过递归连接维持的活动的寿命——以及为什么它的能力作为短期记忆受到严重限制。
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引用次数: 0
Nonlinear dust-ion-acoustic structures and their interactions in lunar dusty plasma 月球尘埃等离子体中的非线性尘埃-离子-声学结构及其相互作用
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-08-12 DOI: 10.1007/s40042-026-01702-9
Muhammad Shahnewaz Bhuyan, Mohammad Shah Alam

The propagation of nonlinear dust-ion-acoustic waves in a three-component lunar dusty plasma consisting of warm positive ions, cold dust grains, and Maxwellian electrons is investigated. By employing the reductive perturbation technique, a Korteweg–de Vries (KdV) equation is derived to describe the weakly nonlinear evolution of the wave dynamics. The generalized Wronskian approach is then used to obtain positon, negaton, and positon-negaton interaction solutions, while the extended homogeneous balance method yields sinusoidal periodic, rational, kink-type, and explosive wave structures. The influences of the ion-to-dust mass ratio, ion-to-electron temperature ratio, electron-to-ion density ratio, and dust charge number on the phase velocity, nonlinearity coefficient, and nonlinear wave profiles are examined. The parametric analysis reveals that the amplitude and width of first-order negaton solitons increase with increasing ion-to-dust mass ratio and dust charge number, whereas enhanced electron-to-ion density ratio suppresses both characteristics. In contrast, higher ion-to-electron temperature ratio reduces the negaton amplitude. For second-order positons, growing ion-to-electron temperature and electron-to-ion density ratios lead to reductions in both wave amplitude and width. Furthermore, negaton solitons retain their essential characteristics after collisions with oscillatory singular structures, demonstrating their robustness during nonlinear interactions. The present findings contribute to the understanding of nonlinear dust-ion-acoustic structures and their interactions in lunar dusty plasma environments.

研究了由热正离子、冷尘埃颗粒和麦克斯韦电子组成的三组分月球尘埃等离子体中非线性尘埃离子声波的传播。利用约化微扰技术,导出了描述波浪动力学弱非线性演化的Korteweg-de Vries方程。然后使用广义朗斯基方法获得位、负和位-负相互作用解,而扩展齐次平衡方法得到正弦周期、有理、扭结型和爆炸波结构。考察了离子与粉尘质量比、离子与电子温度比、电子与离子密度比和粉尘电荷数对相速度、非线性系数和非线性波谱的影响。参数分析表明,一阶负孤子的振幅和宽度随着离子与尘埃质量比和尘埃电荷数的增加而增大,而电子与离子密度比的增加抑制了这两个特性。相反,较高的离子电子温度比降低了负振幅。对于二阶位置,离子-电子温度和电子-离子密度比的增加导致波幅和宽度的减小。此外,负孤子在与振荡奇异结构碰撞后仍保持其基本特征,证明了它们在非线性相互作用中的鲁棒性。这些发现有助于理解月球尘埃等离子体环境中的非线性尘埃-离子-声学结构及其相互作用。
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引用次数: 0
Nonuniform-grid extension of the body-centered tetragonal FDTD method 体心四边形时域有限差分法的非均匀网格扩展
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-08-07 DOI: 10.1007/s40042-026-01704-7
Ho-Seok Ee

The body-centered tetragonal finite-difference time-domain (BCT-FDTD) method provides spatially collocated field components and reduced numerical-dispersion anisotropy relative to the standard Yee grid, but its original formulation assumes a uniform cell spacing that applies the same resolution everywhere in the domain. We extend BCT-FDTD to nonuniform grids by replacing the single per-axis spacing with cell-by-cell update coefficients (c_i = Delta t / Delta x_i), where (Delta x_i) is the local cell size at index i. Smooth variation between fine and coarse regions is guaranteed by an automatic geometric transition zone that keeps the ratio of adjacent cell sizes below 1.1 per step, while constraining each transition to span an integer number of cells so that the domain can be sized exactly. We systematically study the spurious reflection introduced at the grid-transition boundary as a function of the coarse-to-fine cell-size ratio (rho ) and the number of transition cells d, treating the two-point (x) and four-point (z) BCT stencils separately. A near-abrupt interface produces measurable backscattering, which the geometric grading suppresses monotonically with d to below the numerical-dispersion floor at the automatically chosen width. The four-point z-direction reflects 30–40 dB more strongly than the two-point x-direction at matched parameters, so the two require independent treatment; at the automatic grading both stay below (-60) dB for all (rho ) studied. The approach reduces the total cell count by a factor approaching (rho ^2) in the transverse plane relative to a uniform grid at the fine-region resolution, making BCT-FDTD practical for multiscale problems in nanophotonics and antenna design.

体心四边形时域有限差分(BCT-FDTD)方法提供了相对于标准Yee网格的空间并置的场分量和减少的数值色散各向异性,但其原始公式假设均匀的单元间距,在域中的任何地方应用相同的分辨率。我们将BCT-FDTD扩展到非均匀网格,通过用单元更新系数(c_i = Delta t / Delta x_i)替换单个每轴间距,其中(Delta x_i)是索引i的局部单元大小。精细和粗糙区域之间的平滑变化通过自动几何过渡区来保证,该区域每一步保持相邻单元大小的比率低于1.1,同时限制每个过渡跨越整数个单元,以便可以精确地确定域的大小。我们系统地研究了在网格过渡边界引入的伪反射,作为粗细细胞尺寸比(rho )和过渡细胞数量d的函数,分别处理两点(x)和四点(z) BCT模板。近突变界面产生可测量的后向散射,其几何分级单调地抑制d至低于自动选择宽度的数值色散层。在参数匹配时,四点z向反射比两点x向反射强30-40 dB,需要独立处理;在所有(rho )研究中,自动评分都保持在(-60) dB以下。该方法在细区域分辨率下,相对于均匀网格,在横向平面上减少了接近(rho ^2)的总细胞计数因子,使BCT-FDTD在纳米光子学和天线设计中的多尺度问题中变得实用。
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引用次数: 0
Gated simulated annealing for robust constrained optimization without penalty-weight tuning 无罚权调优鲁棒约束优化的门控模拟退火
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-08-06 DOI: 10.1007/s40042-026-01697-3
Juno Hwang, Junghyo Jo

Constrained optimization problems are commonly addressed by applying simulated annealing (SA) to a composite energy consisting of a main objective term and a penalty term that discourages constraint violations. Although simple and widely used, this approach is highly sensitive to the choice of the penalty weight assigned to the constraint term. Inspired by gradient gating in machine learning, we introduce a gated SA scheme in which the contribution of the penalty term to the Metropolis acceptance test is considered only when its energy change has the same sign as that of the main objective. As a result, the penalty term can reinforce objective-improving moves but cannot drive the search against the primary objective. To ensure convergence under hard equality constraints, the acceptance criterion is referenced to an anchor, defined as the lowest-violation state encountered so far. Constraint-violating detours are accepted only if they eventually return to the anchor violation level, at which point the penalty contribution cancels exactly. This mechanism makes the dynamics intrinsically robust to the penalty weight, eliminating the need for instance-specific parameter tuning. For cardinality-constrained quadratic binary optimization, the proposed method achieves performance comparable to that of conventionally tuned SA at its optimal penalty weight and consistently outperforms standard SA across the entire range of penalty weights.

约束优化问题通常通过将模拟退火(SA)应用于由主要目标项和阻止违反约束的惩罚项组成的复合能量来解决。该方法虽然简单且应用广泛,但对约束项罚权的选择非常敏感。受机器学习中的梯度门通的启发,我们引入了一种门通SA方案,其中只有当惩罚项的能量变化与主目标的能量变化具有相同的符号时,才考虑惩罚项对Metropolis接受测试的贡献。因此,惩罚条件可以加强目标改进的行动,但不能推动搜索违背主要目标。为了确保在硬相等约束下的收敛性,接受准则被引用到锚点,锚点定义为迄今为止遇到的最低违反状态。违反约束的弯路只有在最终返回到锚点违反水平时才被接受,此时惩罚贡献完全取消。这种机制使动态对惩罚权重具有内在的鲁棒性,从而消除了特定于实例的参数调优的需要。对于基数约束的二次二元优化,所提出的方法在其最优惩罚权重上实现了与常规调优SA相当的性能,并且在整个惩罚权重范围内始终优于标准SA。
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引用次数: 0
Exciton energy transfer in conjugated polymers via a three-level Donor–Acceptor model 通过三能级供体-受体模型的共轭聚合物中的激子能量转移
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-08-04 DOI: 10.1007/s40042-026-01680-y
Hyeonseok Yang

We investigate intra-chain exciton energy transfer (EET) in a conjugated polymer using a reduced three-level donor–acceptor model that separates vertical excitations from vibrationally relaxed states. Population dynamics are obtained with the hierarchical equations of motion (HEOM), enabling a non-Markovian treatment of system–bath (S–B) interactions. Case studies on Donor–Acceptor (D–A) pairs with small and large energy gaps reveal competition among coherent hopping, vibrational relaxation, and Förster resonance energy transfer (FRET). Varying the hopping and the S–B relaxation rate highlights roles of exciton transfer, thermal relaxation, and dipole-mediated coupling. The results show that energy gap, hopping, and relaxation jointly control intrachain EET.

我们研究链内激子能量转移(EET)在共轭聚合物使用减少三能级供体-受体模型,从振动松弛状态分离垂直激发。种群动力学是用层次运动方程(HEOM)获得的,这使得系统池(S-B)相互作用的非马尔可夫处理成为可能。对供体-受体(D-A)对具有大小能隙的案例研究揭示了相干跳变、振动弛豫和Förster共振能量转移(FRET)之间的竞争。跳变和S-B弛豫率的变化突出了激子转移、热弛豫和偶极子介导耦合的作用。结果表明,能隙、跳变和弛豫共同控制链内EET。
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引用次数: 0
A Geant4-based detector-response benchmark assessment of alternative target nuclei for CEvNS experiments 基于geant4的CEvNS实验中备选靶核的探测-响应基准评估
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-07-24 DOI: 10.1007/s40042-026-01691-9
Yusuf Havvat

Coherent elastic neutrino–nucleus scattering (CEvNS) provides a sensitive probe of neutrino interactions at low momentum transfer, but its experimental observation is strongly constrained by detector-related effects such as energy threshold, resolution, electronics noise, trigger response, and event-selection criteria. In this work, we perform a detector-response benchmark assessment of CEvNS nuclear recoil observability for alternative target nuclei, with particular emphasis on how a common detector-response model reshapes the measurable recoil spectra. Using Geant4-based simulations, CEvNS interactions are modeled for boron, magnesium, titanium, and zirconium targets under identical neutrino source, geometry, response, and selection assumptions. The generated nuclear recoil distributions are propagated through a parametric detector-response chain incorporating quenching, energy-resolution smearing, noise-induced fluctuations, measured-energy threshold selection, trigger response, and veto rejection. We present a systematic comparison of normalized true recoil-energy spectra, measured recoil-energy spectra after detector response, target-by-target true-to-measured spectral distortions, combined response-level acceptance, and threshold-dependent acceptance variations. The results show that detector-response effects significantly modify the observable CEvNS signal, particularly in the near-threshold region where the recoil population is most sensitive to smearing, noise, and threshold assumptions. The threshold-variation study demonstrates that lighter targets such as B and Mg retain comparatively stronger robustness against increasing measured-energy thresholds, whereas heavier targets, especially Zr, are more strongly affected because of their larger low-energy recoil concentration. Rather than providing absolute event-rate predictions or experiment-specific sensitivity projections, this study focuses on relative spectral behavior and response-level target comparison under controlled benchmark assumptions. The results highlight that CEvNS target evaluation cannot rely solely on weak-charge scaling or generator-level recoil spectra; detector threshold, resolution, noise, trigger response, and veto selection must also be considered. The presented framework provides a consistent methodology for comparing prospective CEvNS target materials at the detector-response level and can be extended in future work to include experiment-specific flux models, backgrounds, exposures, and detector technologies.

相干弹性中微子核散射(CEvNS)为低动量传递下的中微子相互作用提供了一种灵敏的探测方法,但其实验观测结果受到探测器相关效应的强烈约束,如能量阈值、分辨率、电子噪声、触发响应和事件选择标准。在这项工作中,我们对可选目标核的CEvNS核后坐力可观测性进行了探测器响应基准评估,特别强调了一个共同的探测器响应模型如何重塑可测量的后坐力光谱。利用基于geant4的模拟,在相同的中微子源、几何形状、响应和选择假设下,对硼、镁、钛和锆目标的CEvNS相互作用进行了建模。生成的核后坐力分布通过一个参数化的探测器响应链传播,该响应链包括淬火、能量分辨率模糊、噪声引起的波动、测量能量阈值选择、触发响应和否决拒绝。我们系统地比较了归一化真反冲-能量谱、探测器响应后测量的反冲-能量谱、目标对目标的真-测光谱失真、综合响应水平接受度和阈值依赖的接受度变化。结果表明,探测器响应效应显著地改变了可观察到的CEvNS信号,特别是在近阈值区域,在那里后坐力种群对涂布、噪声和阈值假设最敏感。阈值变化研究表明,较轻的目标,如B和Mg,对增加的测量能量阈值具有相对较强的鲁棒性,而较重的目标,特别是Zr,由于其较大的低能反冲浓度,受到更强烈的影响。本研究不是提供绝对事件率预测或特定实验灵敏度预测,而是侧重于受控基准假设下的相对光谱行为和响应级目标比较。结果表明,CEvNS的目标评估不能仅仅依赖于弱电荷标度或发电机级反冲谱;检测器阈值、分辨率、噪声、触发响应和否决选择也必须考虑。所提出的框架为在探测器响应水平上比较CEvNS目标材料提供了一致的方法,并且可以在未来的工作中扩展到包括实验特定的通量模型、背景、暴露和探测器技术。
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引用次数: 0
Optimized median-modified Wiener filter-based segmentation of lung cancer in PET/CT images 基于中值修正维纳滤波的PET/CT肺癌图像分割优化
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-07-24 DOI: 10.1007/s40042-026-01696-4
Hajin Kim, Sewon Lim, Youngjin Lee

Positron emission tomography/computed tomography (PET/CT) is widely used to diagnose lung cancer. Accurate segmentation of lung cancer lesions in PET/CT images is critical for diagnosis and treatment planning. However, Poisson–Gaussian noise generated during image acquisition degrades image quality, particularly at lesion edges, reducing segmentation accuracy. The median-modified Wiener filter (MMWF) effectively reduces noise while preserving structural details; however, its performance highly depends on kernel size. This study aims to optimize the MMWF algorithm kernel size and evaluate its usefulness in reducing noise and improving cancer segmentation performance in lung cancer PET/CT images. We added Poisson–Gaussian noise with standard deviation of 0.001, 0.002, and 0.004 to PET/CT images to simulate low-, moderate-, and high-noise conditions, respectively, and compared the MMWF algorithm against conventional median and Wiener filters as baselines. The MMWF algorithm was optimized by increasing the kernel size from 3 (times) 3 to 13 (times) 13 in 2 (times) 2 increments. Quantitative evaluation results showed that the 9 (times) 9 kernel size achieved the highest segmentation and image quality performance across all evaluation metrics and noise levels. Statistical analysis using linear mixed-effects models confirmed that the optimized MMWF 9 (times) 9 demonstrated significantly superior performance compared with both baseline filters across all metrics (all p < 0.001). In conclusion, the optimized MMWF kernel size effectively reduces noise and improves segmentation accuracy in PET/CT images, highlighting the potential applicability of the MMWF algorithm in PET/CT-based lung cancer analysis.

正电子发射断层扫描/计算机断层扫描(PET/CT)被广泛用于肺癌的诊断。PET/CT图像中肺癌病灶的准确分割对诊断和治疗方案的制定至关重要。然而,在图像采集过程中产生的泊松高斯噪声会降低图像质量,特别是在病灶边缘,从而降低分割精度。中值修正维纳滤波器(MMWF)在保留结构细节的同时有效地降低了噪声;然而,它的性能在很大程度上取决于内核大小。本研究旨在优化MMWF算法的核大小,并评估其在肺癌PET/CT图像中降低噪声和提高癌症分割性能方面的有效性。我们在PET/CT图像中分别添加标准差为0.001、0.002和0.004的泊松-高斯噪声来模拟低噪声、中等噪声和高噪声条件,并将MMWF算法与传统的中值滤波器和维纳滤波器作为基线进行比较。通过以2 (times) 2的增量将内核大小从3 (times) 3增加到13 (times) 13来优化MMWF算法。定量评价结果表明,在所有评价指标和噪声水平上,9 (times) 9核尺寸获得了最高的分割和图像质量性能。使用线性混合效应模型的统计分析证实,与两种基线过滤器相比,优化后的MMWF 9 (times) 9在所有指标上表现出显著优于基准过滤器的性能(p &lt; 0.001)。综上所述,优化后的MMWF核尺寸有效地降低了PET/CT图像的噪声,提高了分割精度,突出了MMWF算法在PET/CT肺癌分析中的潜在适用性。
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引用次数: 0
Numerical optimization of electron beam conditions for femtosecond pulse radiolysis using a UED beamline 利用UED光束线对飞秒脉冲辐射的电子束条件进行数值优化
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-07-15 DOI: 10.1007/s40042-026-01695-5
Hyun Woo Kim, In Hyung Baek, Key Young Oang, Jun Heo, Geonwook Park, Kyu-Ha Jang

Operating conditions for femtosecond pulse radiolysis were explored in the KAERI ultrafast electron diffraction (UED) beamline by adjusting the magnet settings without modifying the beamline layout. Three optimization scenarios were considered: maximum fluence at the sample position, minimum bunch duration under a fluence constraint, and maximum fluence under a bunch duration constraint. Under the maximum-fluence condition, the fluence increased with bunch charge, but the bunch duration also became longer because of stronger space-charge effects. For the 40 pC/mm2 fluence constraint, the shortest bunch duration was achieved at 0.4 pC, reaching 38.7 fs at the sample position. With a bunch duration constraint of 50 fs, the maximum fluence was achieved at 0.8 pC, reaching 106.1 pC/mm2. These results identify beam-dynamics conditions for delivering femtosecond electron bunches to an ultrathin liquid sheet sample and provide quantitative guidance for implementing pulse-radiolysis experiments in the present beamline.

在不改变光束线布局的情况下,通过调整磁体设置,探索了KAERI超快电子衍射(UED)光束线中飞秒脉冲辐射的工作条件。考虑了三种优化方案:样本位置的最大影响力、影响力约束下的最小影响力和影响力约束下的最大影响力。在最大通量条件下,通量随束荷数的增加而增加,但束持续时间也因空间荷数的增强而变长。对于40 pC/mm2的通量约束,最短的束持续时间为0.4 pC,在样品位置达到38.7 fs。在束持续时间为50 fs的约束下,最大通量为0.8 pC,达到106.1 pC/mm2。这些结果确定了将飞秒电子束传递到超薄液片样品的束动力学条件,并为在现有光束线中实施脉冲辐射分解实验提供了定量指导。
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引用次数: 0
High-energy spectrally combined diode-pumped long-cavity Ti:sapphire laser and its relative intensity noise characterization 高能光谱组合二极管泵浦长腔钛蓝宝石激光器及其相对强度噪声表征
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-07-13 DOI: 10.1007/s40042-026-01689-3
Su Youn Kim, Hong-Seok Seo, Hyungwoo Kim, Do-Kyeong Ko, Dong Hoon Song

We demonstrate a high-energy, spectrally combined diode-pumped long-cavity Ti:sapphire femtosecond laser designed for high-energy pulse generation and stable ultrafast operation. To overcome the pulse energy limitations of standard high-repetition-rate oscillators, a Herriott-type multipass cell was employed to extend the cavity length, achieving a reduced repetition rate of 25.5 MHz. The laser is pumped by three spectrally combined visible laser diodes operating at 465, 490, and 520 nm, providing a total pump power of 8 W. This multi-wavelength pumping configuration was carefully optimized to match the absorption profile of the Ti:sapphire gain medium while minimizing residual absorption losses at shorter wavelengths. The laser delivers 134-fs, 12-nJ pulses at a total pump power of 8 W, corresponding to an optical-to-optical efficiency of 3.8%. Stable mode-locking is maintained using a semiconductor saturable absorber mirror with a 0.8% modulation depth, resulting in a low long-term power fluctuation of 0.65% root mean square over 48 hours. Furthermore, a quantitative relative intensity noise analysis was performed to correlate the noise characteristics of individual pump diodes with the mode-locked output. The measured integrated relative intensity noise of 0.0537% suggests that the intrinsic gain-filtering effect of the Ti:sapphire medium effectively suppresses high-frequency pump-induced fluctuations. These results provide an efficient and scalable framework for developing high-energy diode-pumped ultrafast light sources.

我们展示了一种高能,光谱组合二极管泵浦长腔Ti:蓝宝石飞秒激光器,设计用于高能脉冲产生和稳定的超快操作。为了克服标准高重复频率振荡器的脉冲能量限制,采用herriott型多通单元延长腔长,实现了25.5 MHz的重复频率降低。激光由三个光谱组合的可见激光二极管泵浦,工作波长为465、490和520 nm,总泵浦功率为8 W。这种多波长泵浦配置经过精心优化,以匹配Ti:蓝宝石增益介质的吸收剖面,同时最大限度地减少短波长的残余吸收损失。该激光器以8 W的总泵浦功率输出134-fs, 12 nj的脉冲,相应的光对光效率为3.8%。采用调制深度为0.8%的半导体可饱和吸收镜保持稳定的锁模,从而在48小时内实现低的长期功率波动,均方根值为0.65%。此外,进行了定量的相对强度噪声分析,以将单个泵浦二极管的噪声特性与锁模输出相关联。测量的积分相对强度噪声为0.0537%,表明Ti:蓝宝石介质的本征增益滤波效应有效地抑制了高频泵浦引起的波动。这些结果为开发高能二极管泵浦超快光源提供了一个高效和可扩展的框架。
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引用次数: 0
First-principles investigation of structural, electronic, and optical properties of Te-doped ZnO te掺杂ZnO结构、电子和光学性质的第一性原理研究
IF 1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2026-07-13 DOI: 10.1007/s40042-026-01692-8
F. Benlakhdar, Idris Bouchama, M. A. Ghebouli, M. Fatmi, S. Boudour, Faisal K. Alanazi, Mustafa Jaipallah Abdelmageed Abualreish, Aseel Smerat, Maha Alotaibi

A systematic first-principles investigation of the structural, electronic, and optical properties of tellurium-doped zinc oxide ZnTeₓO1-x (x = 0, 1, 2, 3, 4, 5, and 100%) is presented. All calculations were carried out using the CASTEP plane-wave pseudopotential code under both the Local Density Approximation (LDA/CA-PZ) and the Generalized Gradient Approximation (GGA/PBE). Norm-conserving pseudopotentials were employed together with a plane-wave cutoff of 750 eV, and Brillouin-zone sampling was performed on a 4 × 4 × 4 Monkhorst–Pack mesh. Te doping was modeled using the virtual crystal approximation (VCA), which allows low and fractional Te concentrations to be treated directly. Equilibrium geometries were obtained with the BFGS algorithm, and equation-of-state parameters were extracted by fitting total energy–volume data to the Murnaghan equation. Both functionals show that lattice constant and unit cell volume expand monotonically with Te content, from a₀ = 3.287 Å (LDA) for pure ZnO to 4.304 Å for ZnTe, while the bulk modulus falls from 220.6 GPa to 42.6 GPa (LDA), reflecting the progressive replacement of stiff Zn–O bonds by softer Zn–Te bonds. The electronic band gap decreases rapidly from 0.561 eV (LDA) at x = 0 to zero at x ≥ 3%, suggesting a possible composition-driven semiconductor-to-metal transition within the LDA/GGA framework, driven by Te 5p–O 2p hybridization near the valence band maximum. This predicted gap closure should be interpreted with caution because standard LDA and GGA functionals underestimate band gaps. At full substitution (ZnTe), the gap re-opens at 1.498 eV (LDA). Optical spectra, including absorption coefficient, reflectivity, refractive index, extinction coefficient, and complex dielectric function, computed within the independent-particle Kubo–Greenwood formalism, confirm a strong ultraviolet activity in ZnO and reveal a systematic red shift in the absorption edge and significant modification in the dielectric response upon Te incorporation. The enhanced visible-light absorption indicates that Te doping can improve the optical response of ZnO for potential photovoltaic, photocatalytic, and optoelectronic applications.

对碲掺杂氧化锌ZnTeₓO1-x (x = 0、1、2、3、4、5和100%)的结构、电子和光学性质进行了系统的第一性原理研究。所有计算均使用CASTEP平面波伪势码在局域密度近似(LDA/CA-PZ)和广义梯度近似(GGA/PBE)下进行。采用规范守恒赝势和750 eV的平面波截止,在4 × 4 × 4 Monkhorst-Pack网格上进行布里渊区采样。使用虚拟晶体近似(VCA)对掺杂进行建模,该模型允许直接处理低浓度和分数浓度的Te。利用BFGS算法获得平衡几何形状,并将总能量-体积数据拟合到Murnaghan方程中提取状态方程参数。两个函式都表明,晶格常数和单元胞体积随Te含量的增加而单调增大,从纯ZnO的0 0 = 3.287 Å (LDA)增加到ZnTe的4.304 Å,而体积模量从220.6 GPa下降到42.6 GPa (LDA),反映了较软的Zn-Te键逐渐取代了刚性的Zn-O键。电子带隙从x = 0时的0.561 eV (LDA)迅速减小到x≥3%时的零,表明在LDA/GGA框架内可能存在由价带最大值附近的5p-O - 2p杂化驱动的半导体到金属的转变。由于标准的LDA和GGA函数低估了带隙,因此应该谨慎地解释这种预测的带隙闭合。在完全取代(ZnTe)时,缺口在1.498 eV (LDA)重新打开。在独立粒子Kubo-Greenwood形式下计算的光谱,包括吸收系数、反射率、折射率、消光系数和复介电函数,证实了ZnO的强紫外活性,并揭示了吸收边缘的系统红移和Te掺入后介电响应的显着改变。增强的可见光吸收表明,Te掺杂可以改善ZnO的光学响应,用于潜在的光伏、光催化和光电子应用。
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Journal of the Korean Physical Society
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