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arXiv 2020年

作者： Wei, Haixin Qi, Ruxi Wang, Junmei Cieplak, Piotr Duan, Yong Luo, Ray Departments of Molecular Biology and Biochemistry Chemical and Biomolecular Engineering Materials Science and Engineering and Biomedical Engineering Graduate Program in Chemical and Materials Physics University of California Irvine IrvineCA92697 United States Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center School of Pharmacy University of Pittsburgh PittsburghPA15261 United States SBP Medical Discovery Institute 10901 North Torrey Pines Road San diegoCA92037 United States UC Davis Genome Center Department of Biomedical Engineering University of California Davis One Shields Avenue DavisCA95616 United States

Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing polarizable force fields for handling more complicated biomolecular processes. Here we focus on a recently proposed polarizable Gaussian Multipole (pGM) model for biomolecular simulations. A key benefit of pGM is its screening of all short-range electrostatic interactions in a physically consistent manner, which is critical for stable charge-fitting and is needed to reproduce molecular anisotropy. Another advantage of pGM is that each atom’s multipoles are represented by a single Gaussian function or its derivatives, allowing for more efficient electrostatics than other Gaussian-based models. In this study we present an efficient formulation for the pGM model defined with respect to a local frame formed with a set of covalent basis vectors. The covalent basis vectors are chosen to be along each atom’s covalent bonding directions. The new local frame allows molecular flexibility during molecular simulations and facilitates an efficient formulation of analytical electrostatic forces without explicit torque computation. Subsequent numerical tests show that analytical atomic forces agree excellently with numerical finite-difference forces for the tested system. Finally, the new pGM electrostatics algorithm is interfaced with the PME implementation in Amber for molecular simulations under the periodic boundary conditions. To validate the overall pGM/PME electrostatics, we conducted an NVE simulation for a small water box of 512 water molecules. Our results show that, to achieve energy conservation in the polarizable model, it is important to ensure enough accuracy on both PME and induction iteration. It is hoped that the reformulated pGM model will facilitate the development of future force fields based on the pGM electrostatics for applicatio

关键词： Electrostatics

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Direct writing of PVBVA/Ti3C2 Tx (MXene) triboelectric nanogenerators for energy harvesting and sensing applications

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Nano Energy 2025年 142卷

作者： Pratap, Ajay Rajabi Kouchi, Fereshteh Burgoyne, Hailey Curtis, Michael Rektor, Attila Seol, Myeong-Lok Mansoor, Naqsh E. Varghese, Tony Valayil Eixenberger, Josh Efaw, Corey M. Zuzelski, Matt Little, Isaac Fujimoto, Kiyo Deng, Zhangxian Shuck, Christopher E. Koehne, Jessica E. Estrada, David Micron School of Material Science and Engineering Boise State University BoiseID83725 United States Biomolecular Sciences Graduate Program Boise State University BoiseID83725 United States NASA Ames Research Center Universities Space Research Association Moffett Field CA94035 United States Department of Physics Boise State University BoiseID83725 United States Center for Advanced Energy Studies Boise State University BoiseID83725 United States Department of Mechanical and Biomedical Engineering Boise State University BoiseID83725 United States Idaho National Laboratory Idaho FallsID83415 United States A.J. Drexel Nanomaterials Institute and Department of Materials Science and Engineering Drexel University PhiladelphiaPA19104 United States Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States

Triboelectric nanogenerators (TENGs) have gained recognition for their potential to convert mechanical energy into electrical energy, making them attractive for applications in healthcare, robotics, and human-device interfaces. However, many TENG devices rely on fluorinated polymers for high charge generation and involve complex fabrication processes, which limit their practicality and environmental sustainability. Here, we developed an eco-friendly composite of poly (vinyl butyral-co-vinyl alcohol-co-vinyl acetate) (PVBVA) and Ti₃C₂Tₓ MXene for extrusion printing onto aluminum foil substrates, enabling the additive manufacturing of TENGs. Experimental results indicate that integrating 5.5 mg mL-1 of MXene (P-MX 5.5) into PVBVA resulted in a power density of 760 mW·m⁻², with simultaneous improvements in open-circuit voltage (129 %) and short-circuit current (250 %), demonstrating enhanced charge transfer efficiency. Beyond aluminum foil-based devices, we further explored the fully printed P-MX 5.5 TENG by utilizing silver ink electrodes, eliminating the need for aluminum foil. This fully printed, flexible TENG was successfully used for real-time human motion sensing, demonstrating its ability to detect activities such as walking, running, knee bending, and jumping. Collectively, our additively manufactured and sustainable PVBVA-MXene TENG composites, including both aluminum-based and fully printed versions, show promise for future energy harvesters, sensors, wearable electronics, healthcare, and robotic applications. © 2025

关键词： Aluminum foil

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Publisher Correction: Three-dimensional atomic mapping of ligands on palladium nanoparticles by atom probe tomography

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Nature communications 2021年第1期12卷 5521页

作者： Kyuseon Jang Se-Ho Kim Hosun Jun Chanwon Jung Jiwon Yu Sangheon Lee Pyuck-Pa Choi Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology (KAIST) Daejeon Republic of Korea. Department of Microstructure Physics and Alloy Design Max-Planck-Institut für Eisenforschung GmbH Düsseldorf Germany. Department of Chemical Engineering and Materials Science Ewha Womans University Seoul Republic of Korea. Department of Chemical Engineering and Materials Science Ewha Womans University Seoul Republic of Korea. sang@ewha.ac.kr. Graduate Program in System Health Science and Engineering Ewha Womans University Seoul Republic of Korea. sang@ewha.ac.kr. Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology (KAIST) Daejeon Republic of Korea. p.choi@kaist.ac.kr.

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Roadmap on Nonlocality in Photonic materials and Metamaterials

arXiv

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arXiv 2025年

作者： Monticone, Francesco Mortensen, N. Asger Fernández-Domínguez, Antonio I. Luo, Yu Tserkezis, Christos Khurgin, Jacob B. Shahbazyan, Tigran V. Chaves, André J. Peres, Nuno M.R. Wegner, Gino Busch, Kurt Hu, Huatian della Sala, Fabio Zhang, Pu Ciracì, Cristian Aizpurua, Javier Babaze, Antton Borisov, Andrei G. Chen, Xue-Wen Christensen, Thomas Yan, Wei Yang, Yi Hohenester, Ulrich Huber, Lorenz Wubs, Martijn de Liberato, Simone Gonçalves, P.A.D. de Abajo, F. Javier García Hess, Ortwin Tarasenko, Illya Cox, Joel D. Jelver, Line Dias, Eduardo J.C. Sánchez, Miguel Sánchez Margetis, Dionisios Gómez-Santos, Guillermo Stauber, Tobias Tretyakov, Sergei Simovski, Constantin Pakniyat, Samaneh Gómez-Díaz, J. Sebastián Bondarev, Igor V. Biehs, Svend-Age Boltasseva, Alexandra Shalaev, Vladimir M. Krasavin, Alexey V. Zayats, Anatoly V. Alù, Andrea Song, Jung-Hwan Brongersma, Mark L. Levy, Uriel Long, Olivia Y. Guo, Cheng Fan, Shanhui Bozhevolnyi, Sergey I. Overvig, Adam Prudêncio, Filipa R. Silveirinha, Mário G. Gangaraj, S. Ali Hassani Argyropoulos, Christos Huidobro, Paloma A. Galiffi, Emanuele Yang, Fan Pendry, John B. Miller, David A.B. School of Electrical and Computer Engineering Cornell University IthacaNY14853 United States POLIMA Center for Polariton-driven Light–Matter Interactions University of Southern Denmark Campusvej 55 Odense MDK-5230 Denmark D-IAS—Danish Institute for Advanced Study University of Southern Denmark Campusvej 55 Odense MDK-5230 Denmark Departamento de Física Teórica de la Materia Condensada Universidad Autónoma de Madrid MadridE-28049 Spain Universidad Autónoma de Madrid MadridE-28049 Spain School of Electrical and Electronic Engineering Nanyang Technological University Singapore639798 Singapore Key Laboratory of Radar Imaging and Microwave Photonics Ministry of Education College of Electronic and Information Engineering Nanjing University of Aeronautics and Astronautics Nanjing211106 China Department of Electrical and Computer Engineering Johns Hopkins University BaltimoreMD21218 United States Department of Physics Jackson State University JacksonMS39217 United States Department of Physics Aeronautics Institute of Technology SP So Jos dos Campos12228-900 Brazil Departamento de Física Universidade do Minho BragaP-4710-057 Portugal Av Mestre José Veiga Braga4715-330 Portugal Max-Born-Institut Berlin12489 Germany Humboldt-Universität zu Berlin Institut für Physik AG Theoretische Optik and Photonik Berlin12489 Germany Center for Biomolecular Nanotechnologies Istituto Italiano di Tecnologia Via Barsanti 14 Arnesano73010 Italy Via Monteroni Campus Unisalento Lecce73100 Italy School of physics Huazhong University of Science and Technology Luoyu Road 1037 Wuhan430074 China Donostia International Physics Center DIPC Donostia-San Sebastián20018 Spain Ikerbasque Basque Foundation for Science Bilbao48009 Spain Department of Electricity and Electronics University of the Basque Country Leioa48940 Spain Department of Applied Physics University of the Basque Country Donostia20018 Spain Université Paris-Saclay CNRS Institut des Scienc

Photonic technologies continue to drive the quest for new optical materials with unprecedented responses. A major frontier in this field is the exploration of nonlocal (spatially dispersive) materials, going beyond the local, wavevector-independent assumption traditionally made in optical material modeling. On one end, the growing interest in plasmonic, polaritonic and quantum materials has revealed naturally occurring nonlocalities, emphasizing the need for more accurate models to predict and design their optical responses. This has major implications also for topological, nonreciprocal, and time-varying systems based on these material platforms. Beyond natural materials, artificially structured materials—metamaterials and metasurfaces–can provide even stronger and engineered nonlocal effects, emerging from long-range interactions or multipolar effects. This is a rapidly expanding area in the field of photonic metamaterials, with open frontiers yet to be explored. In the case of metasurfaces, in particular, nonlocality engineering has become a powerful tool for designing strongly wavevector-dependent responses, enabling enhanced wavefront control, spatial compression, multifunctional devices, and wave-based computing. Furthermore, nonlocality and related concepts play a critical role in defining the ultimate limits of what is possible in optics, photonics, and wave physics. This Roadmap aims to survey the most exciting developments in nonlocal photonic materials, highlight new opportunities and open challenges, and chart new pathways that will drive this emerging field forward–toward new scientific discoveries and technological advancements. Copyright © 2025, The Authors. All rights reserved.

关键词： Nanocrystals

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THz Generation Control in Fe/X Spintronic Multilayers by chemical bonding at epitaxial Fe/GaAs(001) interfaces

THz Generation Control in Fe/X Spintronic Multilayers by che...

引用

Conference on Lasers and Electro-Optics (CLEO)

作者： Roman Adam Genyu Chen Daniel E. Bürgler Derang Cao Sarah Heidtfeld Debamitra Chakraborty Jing Cheng Ivan Komissarov Hilde Hardtdegen Martin Mikulics Claus M. Schneider Roman Sobolewski Research Centre Jülich Peter Grünberg Institute (PGI-6) Jülich Germany Materials Science Graduate Program University of Rochester Rochester New York USA Laboratory for Laser Energetics University of Rochester Rochester New York USA College of Physics Center for Marine Observation and Communications Qingdao University Qingdao China Department of Electrical and Computer Engineering University of Rochester Rochester New York USA Research Centre Jülich Ernst Ruska Centre for Microscopy and Spectroscopy with Electrons Jülich Germany Department of Physics University of California Davis Davis California USA

We report an additional degree of control of THz transients in Fe/X spintronic emitters grown on GaAs(001). We ascribe the field-independent enhancement of the THz amplitude to specific chemical bonding at the epitaxi... 详细信息

ISBN: (纸本)9781943580910

关键词： Electromagnetic radiation Free electron lasers Gallium arsenide Magnetic fields Terahertz generation Ultrafast lasers

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Human brain mapping with multi-thousand channel PtNRGrids resolves novel spatiotemporal dynamics

arXiv

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arXiv 2021年

作者： Tchoe, Youngbin Bourhis, Andrew M. Cleary, Daniel R. Stedelin, Brittany Lee, Jihwan Tonsfeldt, Karen J. Brown, Erik C. Siler, Dominic Paulk, Angelique C. Yang, Jimmy C. Oh, Hongseok Ro, Yun Goo Choi, Woojin Lee, Keundong Russman, Samantha Ganji, Mehran Galton, Ian Ben-Haim, Sharona Raslan, Ahmed M. Dayeh, Shadi A. Integrated Electronics and Biointerfaces Laboratory Department of Electrical and Computer Engineering University of California San Diego San DiegoCA92093 United States Department of Neurological Surgery University of California San Diego San DiegoCA92093 United States Department of Neurological Surgery Oregon Health & Science University Mail Code CH8N 3303 SW Bond Avenue PortlandOR97239-3098 United States Department of Obstetrics Gynecology and Reproductive Sciences Center for Reproductive Science and Medicine University of California San Diego San DiegoCA92093 United States Department of Neurology Massachusetts General Hospital BostonMA02114 United States Department of Neurosurgery Massachusetts General Hospital BostonMA02114 United States Graduate Program of Materials Science and Engineering University of California San Diego San DiegoCA92093 United States

Electrophysiological devices are critical for mapping eloquent and diseased brain regions and for therapeutic neuromodulation in clinical settings and are extensively utilized for research in brain-machine interfaces. However, the existing devices are often limited in either spatial resolution or cortical coverage, even including those with thousands of channels used in animal experiments. Here, we developed scalable manufacturing processes and dense connectorization to achieve reconfigurable thin-film, multi-thousand channel neurophysiological recording grids using platinum-nanorods (PtNRGrids). With PtNRGrids, we have achieved a multi-thousand channel array of small (30 μm) contacts with low impedance, providing unparalleled spatial and temporal resolution over a large cortical area. We demonstrate that PtNRGrids can resolve sub-millimeter functional organization of the barrel cortex in anesthetized rats that captured the histochemically-demonstrated structure. In the clinical setting, PtNRGrids resolved fine, complex temporal dynamics from the cortical surface in an awake human patient performing grasping tasks. Additionally, the PtNRGrids identified the spatial spread and dynamics of epileptic discharges in a patient undergoing epilepsy surgery at 1 mm spatial resolution, including activity induced by direct electrical stimulation. Collectively, these findings demonstrate the power of the PtNRGrids to transform clinical mapping and research with brain-machine interfaces and highlights a path toward novel therapeutics. Copyright © 2021, The Authors. All rights reserved.

关键词： Mapping

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Electrically driven programmable phase-change meta-switch reaching 80% efficiency

arXiv

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arXiv 2021年

作者： Abdollahramezani, Sajjad Hemmatyar, Omid Taghinejad, Mohammad Taghinejad, Hossein Krasnok, Alex Eftekhar, Ali A. Teichrib, Christian Deshmukh, Sanchit El-Sayed, Mostafa Pop, Eric Wuttig, Matthias Alù, Andrea Cai, Wenshan Adibi, Ali School of Electrical and Computer Engineering Georgia Institute of Technology 778 Atlantic Drive NW AtlantaGA30332-0250 United States Photonics Initiative Advanced Science Research Center City University of New York New YorkNY10031 United States Department of Electrical Engineering Precourt Institute for Energy Stanford University StanfordCA94305 United States Laser Dynamics Laboratory School of Chemistry and Biochemistry Georgia Institute of Technology AtlantaGA30332-0400 United States George W. Woodruff School of Mechanical Engineering Georgia Institute of Technology AtlantaGA30332-0405 United States Physikalisches Institut IA RWTH Aachen Sommerfeldstrasse 14 Aachen52074 Germany Physics Program Graduate Center City University of New York New YorkNY10016 United States School of Materials Science and Engineering Georgia Institute of Technology 801 Ferst Drive NW AtlantaGA30332-0295 United States

Despite recent advances in active metaoptics, efficient wide dynamic range combined with highspeed reconfigurable solutions is still elusive. Phase-change materials (PCMs) offer a compelling platform for metasurface optical elements, owing to the large index contrast and fast yet stable phase transition properties. Here, we experimentally demonstrate an in situ electrically driven reprogrammable metasurface by harnessing the unique properties of a phase-change chalcogenide alloy, Ge2Sb2Te5 (GST), in order to realize non-volatile, reversible, multilevel, fast, and pronounced optical modulation in the near-infrared spectral range. Co-optimized through a multiphysics analysis, we integrate an efficient heterostructure resistive microheater that indirectly heats and transforms the embedded GST film without compromising the optical performance of the metasurface even after several reversible phase transitions. A hybrid plasmonic-PCM meta-switch with a record eleven-fold change in the reectance (an absolute reectance contrast reaching 80%), unprecedented quasi-continuous spectral tuning over 250 nm, and operation speed that can potentially reach a few kHz is presented. Our work represents a significant step towards the development of fully integrable dynamic metasurfaces and their potential for beamforming applications. © 2021, CC BY.

关键词： Phase change materials

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Benchmark problems for transcranial ultrasound simulation: Intercomparison of compressional wave models

arXiv

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arXiv 2022年

作者： Aubry, Jean-Francois Bates, Oscar Boehm, Christian Pauly, Kim Butts Christensen, Douglas Cueto, Carlos Gélat, Pierre Guasch, Lluis Jaros, Jiri Jing, Yun Jones, Rebecca Li, Ningrui Marty, Patrick Montanaro, Hazael Neufeld, Esra Pichardo, Samuel Pinton, Gianmarco Pulkkinen, Aki Stanziola, Antonio Thielscher, Axel Treeby, Bradley Van't Wout, Elwin Physics for Medicine Paris INSERM U1273 ESPCI Paris PSL University CNRS UMR 8063 France Department of Bioengineering Imperial College London Exhibition Road LondonSW7 2AZ United Kingdom Institute of Geophysics ETH Zürich Sonneggstrasse 5 Zürich8092 Switzerland Department of Radiology Stanford University StanfordCA United States Department of Biomedical Engineering Department of Electrical and Computer Engineering University of Utah United States Department of Surgical Biotechnology Division of Surgery and Interventional Science University College London LondonNW3 2PF United Kingdom Earth Science and Engineering Department Imperial College London London United Kingdom Centre of Excellence IT4Innovations Faculty of Information Technology Brno University of Technology Bozetechova 2 Brno612 00 Czech Republic Graduate Program in Acoustics The Pennsylvania State University University Park PA16802 United States Joint Department of Biomedical Engineering University of North Carolina at Chapel Hill North Carolina State University NC United States Department of Electrical Engineering Stanford University StanfordCA United States Zurich Switzerland Laboratory for Acoustics / Noise control Empa Swiss Federal Laboratories for Materials Science and Technology Dubendorf Switzerland Zurich Switzerland Radiology and Clinical Neurosciences Departments Cumming School of Medicine University of Calgary Canada Department of Applied Physics University of Eastern Finland Kuopio70211 Finland Department of Medical Physics and Biomedical Engineering University College London Gower Street LondonWC1E 6BT United Kingdom Technical University of Denmark Denmark Danish Research Center for Magnetic Resonance Copenhagen University Hospital Hvidovre Denmark Institute for Mathematical and Computational Engineering School of Engineering and Faculty of Mathematics Pontificia Universidad Catolica de Chile Santiago Chile

Computational models of acoustic wave propagation are frequently used in transcranial ultrasound therapy, for example, to calculate the intracranial pressure field or to calculate phase delays to correct for skull distortions. To allow intercomparison between the different modeling tools and techniques used by the community, an international working group was convened to formulate a set of numerical benchmarks. Here, these benchmarks are presented, along with intercomparison results. Nine different benchmarks of increasing geometric complexity are defined. These include a single-layer planar bone immersed in water, a multi-layer bone, and a whole skull. Two transducer configurations are considered (a focused bowl and a plane piston), giving a total of 18 permutations of the benchmarks. Eleven different modeling tools are used to compute the benchmark results. The models span a wide range of numerical techniques, including the finite-difference time-domain method, angular-spectrum method, pseudospectral method, boundary-element method, and spectral-element method. Good agreement is found between the models, particularly for the position, size, and magnitude of the acoustic focus within the skull. When comparing results for each model with every other model in a cross comparison, the median values for each benchmark for the difference in focal pressure and position are less than 10% and 1 mm, respectively. The benchmark definitions, model results, and intercomparison codes are freely available to facilitate further comparisons. Copyright © 2022, The Authors. All rights reserved.

关键词： Bone

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Reversible Handedness Inversion and Circularly Polarized Light Reflection Tuning in Self-Organized Helical Superstructures Using Visible-Light-Driven Macrocyclic Chiral Switches

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Angewandte Chemie 2022年第8期135卷

作者： Dr. Hao Wang Yuqi Tang Dr. Hari Krishna Bisoyi Prof. Quan Li Advanced Materials and Liquid Crystal Institute and Materials Science Graduate Program Kent State University Kent OH 44242 USA Contribution: Formal analysis (lead) Investigation (lead) Writing - original draft (lead) Writing - review & editing (supporting) Institute of Advanced Materials and School of Chemistry and Chemical Engineering Southeast University Nanjing 211189 China Contribution: Formal analysis (supporting) Writing - original draft (supporting) Writing - review & editing (supporting) Contribution: Conceptualization (lead) Formal analysis (supporting) Supervision (lead) Writing - original draft (supporting) Writing - review & editing (lead)

A series of macrocyclic azobenzene-based chiral photoswitches have been judiciously designed, synthesized, and characterized. In the molecular structures, binaphthyl is covalently linked to ortho -positions of azobenzene, and four different substituents are linked to 6,6′-positions of binaphthyl. The photoswitches show enhanced helical twisting power (HTP) when doping in commercially available achiral liquid crystals to form self-organized helical superstructures, i.e., cholesteric liquid crystals (CLCs). All the photoswitches exhibit reversible photoisomerization driven by visible light of different wavelengths in both organic solvent and liquid crystals. The photoswitches with shorter substituents enable handedness inversion of CLCs upon photoisomerization. These are the first examples of ortho -linked azobenzene-based photoswitches that enable handedness inversion in CLCs. The photoswitches with longer substituents display only HTP values decreasing while maintaining the same handedness.

关键词： Circularly Polarized Light Handedness Inversion Macrocyclic Photoswitch Visible Light

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THz generation by exchange-coupled spintronic emitters

npj Spintronics

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npj Spintronics 2024年第1期2卷 1-8页

作者： Roman Adam Derang Cao Daniel E. Bürgler Sarah Heidtfeld Fangzhou Wang Christian Greb Markus Büscher Claus M. Schneider Jing Cheng Debamitra Chakraborty Ivan Komissarov Roman Sobolewski Martin Mikulics Hilde Hardtdegen Peter Grünberg Institute Research Centre Jülich Jülich Germany College of Physics Qingdao University Qingdao China Faculty of Physics University Duisburg-Essen Duisburg Germany Institut für Laser- und Plasmaphysik Heinrich-Heine Universität Düsseldorf Düsseldorf Germany Materials Science Graduate Program University of Rochester Rochester NY USA Laboratory for Laser Energetics University of Rochester Rochester NY USA Department of Electrical and Computer Engineering University of Rochester Rochester NY USA Ernst Ruska Centre Research Centre Jülich Jülich Germany

The mechanism of THz generation in ferromagnet/metal (F/M) bilayers has been typically ascribed to the inverse spin Hall effect (ISHE). Here, we fabricated Pt/Fe/Cr/Fe/Pt multilayers containing two back-to-back spintronic THz emitters separated by a thin (tCr≤ 3nm) wedge-shaped Cr spacer. In such an arrangement, magnetization alignment of the two Fe films can be controlled by the interplay between Cr-mediated interlayer exchange coupling (IEC) and an external magnetic field. This in turn results in a strong variation of the THz amplitudeA, withA↑↓reaching up to 14 timesA↑↑(arrows indicate the relative alignment of the magnetization of the two magnetic layers). This observed functionality is ascribed to the interference of THz transients generated by two closely spaced THz emitters. Moreover, the magnetic field dependenceA(H) shows a strong asymmetry that points to an additional performance modulation of the THz emitter via IEC and multilayer design.

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