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Unconventional ferrimagnetism and enhanced magnetic ordering temperature in monolayer CrCl3 by introducing O impurities and Cl vacancies 通过引入O杂质和Cl空位,提高单层CrCl3的非常规铁磁性和磁有序温度
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-03-15 DOI: 10.1088/2515-7639/ac5dcd
D. Mastrippolito, Jing Wang, G. Profeta, L. Ottaviano
Among chromium trihalides, a specific group of layered van der Waals magnetic materials, chromium trichloride (CrCl3) is the only system relatively stable under ambient conditions. This is also observed in reduced dimensionality where the emergence of extrinsic long-range ordered oxidized and Cl-vacancy-defective CrCl3 phases is experimentally reported. In this work, the magnetic properties of such extrinsic two-dimensional (2D) systems are studied using density functional theory (DFT) calculations, including the electron-electron (U) repulsion interactions, and Monte Carlo (MC) simulations. Once the Cl vacancies are introduced, the results indicate that the monolayer CrCl3 has a magnetic moment that is enhanced linearly (up to 3.14 μB/Cr) in the (1-10 %) vacancy concentration range. This determines a strengthening of the ferromagnetic state and a two-fold increase of the Curie temperature (up to 146 K) as valuated from MC simulations. More interestingly, once oxygen extrinsic impurities are considered, the monolayer CrCl3 structure is hybridized forming a stable ordered phase (O-CrCl3) with oxygen atoms allocated on the Cr atomic layer in the center of the honeycomb ring formed by Cr atoms. The magnetic moments of the O-CrCl3 system are localized on both Cr and O atoms, with oxygen which is antiferromagnetically coupled with chromium, resulting in a 2D ferrimagnetic hexagonal lattice system with an average magnetic moment of 2.14 μB/Cr and a high magnetic ordering temperature (110 K) predicted with DFT in the mean field approach.
在三卤化铬(一种特殊的层状范德华磁性材料)中,三氯化铬(CrCl3)是唯一在环境条件下相对稳定的体系。这也可以在降维中观察到,在实验中报告了外源性长程有序氧化和cl空位缺陷的CrCl3相的出现。在这项工作中,使用密度泛函理论(DFT)计算研究了这种外在二维(2D)系统的磁性,包括电子-电子(U)排斥相互作用和蒙特卡罗(MC)模拟。引入Cl空位后,在空位浓度为(1 ~ 10%)范围内,单层CrCl3的磁矩呈线性增强(高达3.14 μB/Cr)。这决定了铁磁态的增强和居里温度(高达146 K)的两倍增加,从MC模拟中得到了评估。更有趣的是,一旦考虑到氧外来杂质,单层CrCl3结构被杂化,形成一个稳定的有序相(O-CrCl3),氧原子分布在由Cr原子形成的蜂窝环中心的Cr原子层上。O- crcl3体系的磁矩定位在Cr和O原子上,氧与铬反铁磁偶联,形成了平均磁矩为2.14 μB/Cr的二维铁磁六方晶格体系,并在平均场方法中用DFT预测了高磁有序温度(110 K)。
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引用次数: 3
Deep learning modeling strategy for material science: from natural materials to metamaterials 材料科学的深度学习建模策略:从天然材料到超材料
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-02-28 DOI: 10.1088/2515-7639/ac5914
Wenwen Li, Pu Chen, Bo Xiong, Guandong Liu, Shuliang Dou, Yaohui Zhan, Zhiyuan Zhu, Tao Chu, Yao Li, Wei Ma
Computational modeling is a crucial approach in material-related research for discovering new materials with superior properties. However, the high design flexibility in materials, especially in the realm of metamaterials where the sub-wavelength structure provides an additional degree of freedom in design, poses a formidable computational cost in various real-world applications. With the advent of big data, deep learning (DL) brings revolutionary breakthroughs in many conventional machine learning and pattern recognition tasks such as image classification. The accompanied data-driven modeling paradigm also provides transformative methodology shift in materials science, from trial-and-error routine to intelligent material discovery and analysis. This review systematically summarize the application of DL in material science, based on a model selection perspective for both natural materials and metamaterials. The review aims to uncover the logic behind data-model relation with emphasis on suitable data structures for different scenarios in the material study and the corresponding problem-solving DL model architectures.
在材料相关研究中,计算建模是发现具有优异性能的新材料的重要方法。然而,材料的高设计灵活性,特别是在超材料领域,其中亚波长结构在设计中提供了额外的自由度,在各种实际应用中带来了巨大的计算成本。随着大数据的出现,深度学习(DL)为许多传统的机器学习和模式识别任务(如图像分类)带来了革命性的突破。伴随而来的数据驱动建模范式也为材料科学提供了变革性的方法论转变,从常规的试错到智能材料发现和分析。本文从天然材料和超材料模型选择的角度,系统地综述了深度学习在材料科学中的应用。该综述旨在揭示数据模型关系背后的逻辑,重点是材料研究中不同场景的合适数据结构和相应的解决问题的DL模型体系结构。
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引用次数: 6
Tuning the topological band gap of bismuthene with silicon-based substrates 用硅基衬底调整铋的拓扑带隙
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-02-28 DOI: 10.1088/2515-7639/ac84ad
Nils Wittemeier, Pablo Ordej'on, Z. Zanolli
Some metastable polymorphs of bismuth monolayers (bismuthene) can host non-trivial topological phases. However, it remains unclear whether these polymorphs can become stable through interaction with a substrate, whether their topological properties are preserved, and how to design an optimal substrate to make the topological phase more robust. Using first-principles techniques, we demonstrate that bismuthene polymorphs can become stable over silicon carbide (SiC), silicon (Si), and silicon dioxide (SiO2) and that proximity interaction in these heterostructures has a significant effect on the electronic structure of the monolayer, even when bonding is weak. We show that van der Waals interactions and the breaking of the sublattice symmetry are the main factors driving changes in the electronic structure in non-covalently binding heterostructures. Our work demonstrates that substrate interaction can strengthen the topological properties of bismuthene polymorphs and make them accessible for experimental investigations and technological applications.
一些亚稳态多晶铋单层(铋烯)可以承载非平凡的拓扑相。然而,目前尚不清楚这些多晶是否可以通过与衬底相互作用而变得稳定,它们的拓扑性质是否被保留,以及如何设计最佳衬底使拓扑相更健壮。利用第一性原理技术,我们证明了铋多晶可以在碳化硅(SiC)、硅(Si)和二氧化硅(SiO2)上变得稳定,并且这些异质结构中的邻近相互作用对单层电子结构有显著影响,即使在键合较弱的情况下也是如此。我们发现范德华相互作用和亚晶格对称性的破坏是驱动非共价结合异质结构中电子结构变化的主要因素。我们的工作表明,衬底相互作用可以增强铋多晶的拓扑特性,并使其易于实验研究和技术应用。
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引用次数: 0
Mid-infrared angle-resolved spectral characteristics of photonic crystal slabs for application in surface-emitting quantum cascade lasers 用于面发射量子级联激光器的光子晶体板的中红外角分辨光谱特性
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-02-18 DOI: 10.1142/s0218863522500175
S. Chalimah, Yuanzhao Yao, N. Ikeda, Afshan Begum, K. Kaneko, R. Hashimoto, T. Kakuno, S. Saito, T. Kuroda, Y. Sugimoto, K. Sakoda
We study the angle-dependent reflection spectra of two-dimensional photonic crystal (PC) slabs, which we use for developing mid-infrared surface-emitting lasers. The PC design produces a perfect resonance between material gain frequencies and the [Formula: see text]-point band edge in the first Brillouin zone. Hence, we expect laser emission to occur in a direction normal to the slab surface. We fabricate PC slabs, which consist of a square lattice of nanopillars with different lateral cross-sections, i.e., circles, triangles, and pentagons, and discuss their impact on the mode characteristics. We consider that our angle-resolved spectroscopic technique will be useful for characterizing mid-infrared PC slabs to be used in vertical surface-emitting quantum cascade lasers.
研究了用于研制中红外表面发射激光器的二维光子晶体(PC)板的角相关反射光谱。PC设计在材料增益频率和第一布里渊区[公式:见文本]点带边缘之间产生完美的共振。因此,我们期望激光发射发生在与板坯表面垂直的方向上。我们制作了PC板,它由具有不同横向截面(即圆形,三角形和五边形)的纳米柱组成的方形晶格组成,并讨论了它们对模态特性的影响。我们认为我们的角度分辨光谱技术将有助于表征用于垂直表面发射量子级联激光器的中红外PC板。
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引用次数: 0
Synthesis and nonlinear optical study of the hybrid salt: [C12H14N2][Fe(CN)5(NO)]⋅5H2O [C12H14N2][Fe(CN)5(NO)]⋅5H2O杂化盐的合成及非线性光学研究
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-02-17 DOI: 10.1142/s0218863522500151
M. Zidan, M. Al-Ktaifani, M. S. El-daher, A. Allahham, A. Ghanem
The new prepared hybrid salt 1,1’-(Ethylene-1,2-diyl)dipyridinium pentacyanidonitrosoferrate(II) pentahydrate was synthesized. Then, it was characterized using different spectroscopic methods. The nonlinear optical properties of the new compound were investigated using the simple [Formula: see text]-scan technique with a CW diode laser radiation ([Formula: see text][Formula: see text]nm). Also, the [Formula: see text]-scan technique with pump/probe configuration was utilized to observe the Cross Phase Modulation (XPM) phenomena. Theoretical fit to the new experimental data was performed to calculate the third order nonlinear optical parameters including the nonlinear refractive index, which is about [Formula: see text][Formula: see text]cm2/W. This kind of molecule is considered to be promising candidate for using in future optoelectronic devices.
合成了新制备的杂化盐1,1 ' -(乙烯-1,2-二基)五氰硝基高铁酸二吡啶(II)五水化合物。然后,用不同的光谱方法对其进行了表征。采用简单的[公式:见文]-连续波二极管激光辐射([公式:见文][公式:见文]nm)扫描技术研究了新化合物的非线性光学性质。此外,采用泵浦/探头配置的扫描技术观察了交叉相位调制(XPM)现象。对新的实验数据进行理论拟合,计算了包括非线性折射率在内的三阶非线性光学参数,约为[公式:见文]cm2/W。这种分子被认为是未来光电器件中很有前途的候选分子。
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引用次数: 0
Evolution of four-petal Lorentz–Gauss beams in the strongly nonlocal nonlinear media 四瓣洛伦兹-高斯光束在强非局部非线性介质中的演化
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-02-11 DOI: 10.1142/s0218863522500102
Nastaran Shamsodini, G. Honarasa
In this paper, the properties of four-petal Lorentz–Gaussian beams (FPLGBs) during propagation in the strongly nonlinear nonlocal media (SNNM) are investigated by using the Collins formula. The impact of the beam and media parameters on the propagation of an FPLGB is investigated analytically. The intensity distribution of an FPLGB during propagation in the SNNM evolves periodically and the initial beam profile with four beamlets disappears for enormous values of the input power.
本文利用Collins公式研究了四瓣洛伦兹-高斯光束在强非线性非局部介质(SNNM)中的传播特性。分析研究了光束和介质参数对FPLGB传输的影响。FPLGB在SNNM中传输过程中的强度分布呈周期性变化,当输入功率过大时,具有4个小束的初始波束轮廓会消失。
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引用次数: 0
Analysis of size-dependent variation in nonlinear absorption coefficient of multiferroic bismuth ferrite nanoparticles synthesized at different sintering temperature 不同烧结温度合成的多铁铋铁氧体纳米颗粒非线性吸收系数随尺寸变化的分析
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-02-04 DOI: 10.1142/s0218863522500126
Imran Ahmad Salmani, Tahir Murtaza, Mohd. Saleem Khan, M. Khan
Third-order nonlinear optical property of multiferroic bismuth ferrite (BiFeO3) nanoparticles sintered at different temperatures has been studied by employing Z-Scan technique. BiFeO3 (BFO) nanoparticles (NPs) were synthesized by the sol–gel process with different sintering temperature of 823[Formula: see text]K, 923[Formula: see text]K and 1023[Formula: see text]K. XRD reveals that all samples have single-phase rhombohedral structure with R3c space group with no secondary phases present. The calculated crystallite size for samples sintered at 823[Formula: see text]K, 923[Formula: see text]K and 1023[Formula: see text]K is found to be 75[Formula: see text]nm, 87[Formula: see text]nm and 94[Formula: see text]nm, respectively. Crystal structure parameters and phase analysis of the BFO samples are obtained by the Rietveld refinement (FullProf) method. FTIR spectra show the absorbance peaks at 448[Formula: see text]cm[Formula: see text] and 533[Formula: see text]cm[Formula: see text] which confirm the synthesis of NPs. SEM images show the agglomerated spherical particles. Average crystallite and particle size of the samples are found to increase by increasing the sintering temperature. EDX verifies the constituent elements and reveals that stoichiometry in sample preparation is well-matched with the atomic ratio of the experimental quantity. The nonlinear absorption coefficient is characterized by the Z-Scan method employing continuous wave (CW) laser operating at 532[Formula: see text]nm wavelength. Nonlinear absorption coefficient ([Formula: see text]), evaluated by open aperture Z-scan data, is found to decrease with an increase in the particle size of the BFO NPs. BFO nanoparticles synthesized by optimizing the synthesis temperature can be used for the various applications of futuristic multiferroic and optical devices.
采用z扫描技术研究了不同烧结温度下多铁铋铁氧体纳米粒子的三阶非线性光学性质。采用溶胶-凝胶法制备了BiFeO3 (BFO)纳米颗粒(NPs),烧结温度分别为823[公式:见文]K、923[公式:见文]K和1023[公式:见文]K。XRD分析表明,所有样品均为单相菱形体结构,具有R3c空间基团,无二次相存在。在823[公式:见文]K, 923[公式:见文]K和1023[公式:见文]K的计算结晶尺寸分别为75[公式:见文]nm, 87[公式:见文]nm和94[公式:见文]nm。采用Rietveld细化(FullProf)方法获得了BFO样品的晶体结构参数和物相分析结果。FTIR光谱显示在448[公式:见文]cm[公式:见文]和533[公式:见文]cm[公式:见文]处的吸光度峰证实了NPs的合成。扫描电镜图像显示球状颗粒凝聚。随着烧结温度的升高,样品的平均晶粒和颗粒尺寸增大。EDX对组成元素进行了验证,发现样品制备中的化学计量与实验量的原子比匹配良好。采用波长为532 nm的连续波(CW)激光器,用z -扫描方法表征了非线性吸收系数。通过开孔z -扫描数据评估的非线性吸收系数([公式:见文本])发现,随着BFO NPs粒径的增加,非线性吸收系数减小。通过优化合成温度合成的BFO纳米颗粒可用于未来多铁性和光学器件的各种应用。
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引用次数: 4
Optical solitons related to (2+1)-dimensional Kundu–Mukherjee–Naskar model using an innovative integration architecture 利用创新的集成架构与(2+1)维Kundu-Mukherjee-Naskar模型相关的光学孤子
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-01-31 DOI: 10.1142/s021886352250014x
N. Raza, M. Rafiq, A. Bekir, H. Rezazadeh
The aim of this work is to find some intriguing optical soliton solutions in ([Formula: see text]) dimensions. These soliton solutions including rational, dark, periodic, and elliptic solitons are discovered using the unified technique and the fractional order Local M-derivative to address the temporal fractional Kundu–Mukherjee–Naskar equation. It is the modification of familiar Nonlinear Schrödinger equation and used to describe the bending of an optical solitonic beam in the domain of nonlinear fiber optics and communication system. The obtained solutions are suggested with relevant conditions for their existence and displayed against 3D graphics. Also, to observe and identify the effect of fractional-order parameter on constructed solutions is shown through 2D graphs. The findings highlight that the suggested approach is simple, efficient and successful in determining the exact solution of models in optics, engineering, and other nonlinear sciences.
这项工作的目的是在([公式:见原文])维度上找到一些有趣的光孤子解。这些孤子解包括有理孤子、暗孤子、周期孤子和椭圆孤子,是利用统一技术和分数阶局部m导数来解决时间分数阶Kundu-Mukherjee-Naskar方程的。它是对已知的非线性Schrödinger方程的修正,用于描述非线性光纤和通信系统中光孤子束的弯曲。给出了解的存在条件,并以三维图形的形式进行了展示。并通过二维图来观察和识别分数阶参数对构造解的影响。研究结果突出表明,所建议的方法在确定光学、工程和其他非线性科学模型的精确解方面是简单、有效和成功的。
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引用次数: 7
Design and simulation of the all-optical XOR logic gate by XPM mechanism using photonic crystal semiconductor optical amplifier based on mach–zehnder interferometer 利用基于马赫曾德干涉仪的光子晶体半导体光放大器,设计并仿真了基于XPM机制的全光异或逻辑门
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-01-28 DOI: 10.1142/s0218863522500138
Khosro Heydarian, A. Nosratpour, M. Razaghi
In the presented structure, the performance of the all-optical XOR logic gate (AO-XOR-LG) is investigated. The XOR-LG is designed and simulated using a photonic crystal semiconductor optical amplifier (PC-SOA) based on Mach–Zehnder interferometer (MZI) and cross-phase modulation (XPM) nonlinear mechanism. The input optical pulse train used in this simulation is the type of RZ (Return-to-Zero). The finite difference method (FDM) has been used to solve the rate and propagation equations. The effect of input signal energy, bias current, and group refractive index on the output signal and gain of the XOR-LG is studied. The optimal mode is obtained for the XOR-LG with a bit rate of 80 Gbps. Furthermore, for the first time, the effects of quality factor (QF), conversion efficiency (CE), extinction ratio (ER), pattern effect (PE), and gain recovery are simultaneously analyzed in the simulation to increase PC-SOA performance. According to the results, PC-SOA has a more reasonable logic performance than conventional SOA, and due to its much shorter length than SOA, it can be a much better choice for integrated optical circuits.
在该结构中,研究了全光异或逻辑门(AO-XOR-LG)的性能。采用基于Mach-Zehnder干涉仪(MZI)和交叉相位调制(XPM)非线性机制的光子晶体半导体光放大器(PC-SOA)设计和仿真了XOR-LG。在这个模拟中使用的输入光脉冲序列是RZ(归零)的类型。用有限差分法求解了速率方程和传播方程。研究了输入信号能量、偏置电流和群折射率对XOR-LG输出信号和增益的影响。得到了比特率为80gbps的XOR-LG的最优模式。此外,首次在仿真中同时分析了质量因子(QF)、转换效率(CE)、消光比(ER)、模式效应(PE)和增益恢复对PC-SOA性能的影响。结果表明,PC-SOA具有比传统SOA更合理的逻辑性能,并且由于其长度比SOA短得多,可以成为集成光电路的更好选择。
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引用次数: 2
Perspective: Multi-Dimensional Coherent Spectroscopy of Perovskite Nanocrystals 视角:钙钛矿纳米晶体的多维相干光谱
IF 2.7 4区 物理与天体物理 Q2 OPTICS Pub Date : 2022-01-27 DOI: 10.1088/2515-7639/ac4fa5
A. Liu, D. Almeida, L. Padilha, S. Cundiff
Recently, colloidal perovskite nanocrystals (PNCs) have emerged as an exciting material platformfor optoelectronic applications due to their combination of facile synthesis routes, quantum size effects, and exceptional optical properties among other favorable characteristics. Given the focus on their optoelectronic properties, spectroscopic characterization of PNCs is crucial to rational design of their structure and device implementation. In this Perspective, we discuss how multi-dimensional coherent spectroscopy (MDCS) can resolve exciton dynamics and circumvent inhomogeneous broadening to reveal underlying homogeneous spectral lineshapes. We highlight recent applications of MDCS to PNCs in the literature, and suggest compelling problems concerning their microscopic physics to be addressed by MDCS in the future.
最近,胶体钙钛矿纳米晶体(pnc)由于其简单的合成路线、量子尺寸效应和卓越的光学性质等有利特性而成为光电子应用的一个令人兴奋的材料平台。鉴于人们对pnc光电子特性的关注,pnc的光谱表征对于其结构的合理设计和器件的实现至关重要。在这个角度,我们讨论了多维相干光谱(MDCS)如何解决激子动力学和规避非均匀展宽,以揭示潜在的均匀谱线形状。我们重点介绍了MDCS在pnc中的最新应用,并提出了MDCS在未来需要解决的微观物理问题。
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引用次数: 4
期刊
Journal of Nonlinear Optical Physics & Materials
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