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Light-induced Weyl semiconductor-to-metal transition mediated by Peierls instability

Physical Review B 2022年第20期106卷 205118-205118页

作者： Honglie Ning Omar Mehio Chao Lian Xinwei Li Eli Zoghlin Preston Zhou Bryan Cheng Stephen D. Wilson Bryan M. Wong David Hsieh Institute for Quantum Information and Matter California Institute of Technology Pasadena California 91125 USA Department of Physics California Institute of Technology Pasadena California 91125 USA Department of Chemical and Environmental Engineering Materials Science and Engineering Program and Department of Physics and Astronomy University of California Riverside California 92521 USA Materials Department University of California Santa Barbara California 93106 USA

Elemental tellurium is a strongly spin-orbit coupled Peierls-distorted semiconductor whose band structure features topologically protected Weyl nodes. Using time-dependent density functional theory calculations, we show that impulsive optical excitation can be used to transiently control the amplitude of the Peierls distortion, realizing a mechanism to switch tellurium between three states: Weyl semiconductor, Weyl metal, and non-Weyl metal. Further, we present experimental evidence of this inverse Peierls distortion using time-resolved optical second harmonic generation measurements. These results provide a pathway to multifunctional ultrafast Weyl devices and introduce Peierls systems as viable hosts of light-induced topological transitions.

关键词： Electron-phonon coupling Optical phonons Peierls transition Topological materials Topological phase transition Topological phases of matter Density functional theory Optical second-harmonic generation Time-resolved infrared spectroscopy

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Ronchigram Simulation and Aberration Correction Training Using ***

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Microscopy Today 2022年第5期30卷 40-43页

作者： Sung, Suk Hyun Schnitzer, Noah Millsaps, William Kourkoutis, Lena F Hovden, Robert Department of Materials Science and Engineering University of Michigan Ann Arbor MI 48109 Department of Materials Science and Engineering Cornell University Ithaca NY 14853 Engineering Physics Program University of Michigan Ann Arbor MI 48109 School of Applied and Engineering Physics Cornell University Ithaca NY 14853 Kavli Institute at Cornell for Nanoscale Science Cornell University Ithaca NY 14853

This article introduces a training simulator for electron beam alignment using Ronchigrams. The interactive web application,***, is an advanced educational tool aimed at making scanning transmission electron microscopy (STEM) more accessible and open. For experienced microscopists, the tool offers on-hand quantification of simulated Ronchigrams and their resolution limits.

关键词： Ronchigram scanning transmission electron microscopy aberration correction image simulation software

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High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

arXiv

引用

arXiv 2022年

作者： Biswas, Sohag Wong, Bryan M. Department of Chemical & Environmental Engineering Materials Science & Engineering Program Department of Physics & Astronomy Department of Chemistry University of California-Riverside RiversideCA92521 United States

The enhanced degradation of organophosphorous-based chemical warfare agents (CWAs) on metal-oxide surfaces holds immense promise for neutralization efforts;however, the underlying mechanisms in this process remain poorly understood. We utilize large-scale quantum calculations for the first time to probe the high-temperature degradation of diisopropyl methylphosphonate (DIMP), a nerve agent simulant. Our Born-Oppenheimer molecular dynamics (BOMD) calculations show that the γ-Al2O3 surface shows immense promise for quickly adsorbing and destroying CWAs. We find that the alumina surface quickly adsorbs DIMP at all temperatures, and subsequent decomposition of DIMP proceeds via a propene elimination. Our BOMD calculations are complemented with metadynamics simulations to produce free energy paths, which show that the activation barrier decreases with temperature and DIMP readily decomposes on γ-Al2O3. Our first-principle BOMD and metadynamics simulations provide crucial diagnostics for sarin decomposition models and mechanistic information for examining CWA decomposition reactions on other candidate metal oxide surfaces. © 2022, CC BY.

关键词： Free energy

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Technology Roadmap for Flexible Sensors

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ACS NANO 2023年第6期17卷 5211-5295页

作者： Luo, Yifei Abidian, Mohammad Reza Ahn, Jong-Hyun Akinwande, Deji Andrews, Anne M. Antonietti, Markus Bao, Zhenan Berggren, Magnus Berkey, Christopher A. Bettinger, Christopher John Chen, Jun Chen, Peng Cheng, Wenlong Cheng, Xu Choi, Seon-Jin Chortos, Alex Dagdeviren, Canan Dauskardt, Reinhold H. Di, Chong-an Dickey, Michael D. Duan, Xiangfeng Facchetti, Antonio Fan, Zhiyong Fang, Yin Feng, Jianyou Feng, Xue Gao, Huajian Gao, Wei Gong, Xiwen Guo, Chuan Fei Guo, Xiaojun Hartel, Martin C. He, Zihan Ho, John S. Hu, Youfan Huang, Qiyao Huang, Yu Huo, Fengwei Hussain, Muhammad M. Javey, Ali Jeong, Unyong Jiang, Chen Jiang, Xingyu Kang, Jiheong Karnaushenko, Daniil Khademhosseini, Ali Kim, Dae-Hyeong Kim, Il-Doo Kireev, Dmitry Kong, Lingxuan Lee, Chengkuo Lee, Nae-Eung Lee, Pooi See Lee, Tae-Woo Li, Fengyu Li, Jinxing Liang, Cuiyuan Lim, Chwee Teck Lin, Yuanjing Lipomi, Darren J. Liu, Jia Liu, Kai Liu, Nan Liu, Ren Liu, Yuxin Liu, Yuxuan Liu, Zhiyuan Liu, Zhuangjian Loh, Xian Jun Lu, Nanshu Lv, Zhisheng Magdassi, Shlomo Malliaras, George G. Matsuhisa, Naoji Nathan, Arokia Niu, Simiao Pan, Jieming Pang, Changhyun Pei, Qibing Peng, Huisheng Qi, Dianpeng Ren, Huaying Rogers, John A. Rowe, Aaron Schmidt, Oliver G. Sekitani, Tsuyoshi Seo, Dae-Gyo Shen, Guozhen Sheng, Xing Shi, Qiongfeng Someya, Takao Song, Yanlin Stavrinidou, Eleni Su, Meng Sun, Xuemei Takei, Kuniharu Tao, Xiao-Ming Tee, Benjamin C. K. Thean, Aaron Voon-Yew Trung, Tran Quang Wan, Changjin Wang, Huiliang Wang, Joseph Wang, Ming Wang, Sihong Wang, Ting Wang, Zhong Lin Weiss, Paul S. Wen, Hanqi Xu, Sheng Xu, Tailin Yan, Hongping Yan, Xuzhou Yang, Hui Yang, Le Yang, Shuaijian Yin, Lan Yu, Cunjiang Yu, Guihua Yu, Jing Yu, Shu-Hong Yu, Xinge Zamburg, Evgeny Zhang, Haixia Zhang, Xiangyu Zhang, Xiaosheng Zhang, Xueji Zhang, Yihui Zhang, Yu Zhao, Siyuan Zhao, Xuanhe Zheng, Yuanjin Zheng, Yu-Qing Zheng, Zijian Zhou, Tao Zhu, Bowen Zhu, Ming Zhu, Rong Zhu, Yangzhi Zhu, Yong Zou, Guijin Chen, Xiaodong 08-03 Innovis Singapore 138634 Republic of Singapore Innovative Centre for Flexible Devices (iFLEX) School of Materials Science and Engineering Nanyang Technological University Singapore 639798 Singapore Department of Biomedical Engineering University of Houston Houston Texas 77024 United States School of Electrical and Electronic Engineering Yonsei University Seoul 03722 Republic of Korea Department of Electrical and Computer Engineering The University of Texas at Austin Austin Texas 78712 United States Microelectronics Research Center The University of Texas at Austin Austin Texas 78758 United States Department of Chemistry and Biochemistry California NanoSystems Institute and Department of Psychiatry and Biobehavioral Sciences Semel Institute for Neuroscience and Human Behavior and Hatos Center for Neuropharmacology University of California Los Angeles Los Angeles California 90095 United States Colloid Chemistry Department Max Planck Institute of Colloids and Interfaces 14476 Potsdam Germany Department of Chemical Engineering Stanford University Stanford California 94305 United States Laboratory of Organic Electronics Department of Science and Technology Campus Norrköping Linköping University 83 Linköping Sweden Wallenberg Initiative Materials Science for Sustainability (WISE) and Wallenberg Wood Science Center (WWSC) SE-100 44 Stockholm Sweden Department of Materials Science and Engineering Stanford University Stanford California 94301 United States Department of Biomedical Engineering and Department of Materials Science and Engineering Carnegie Mellon University Pittsburgh Pennsylvania 15213 United States Department of Bioengineering University of California Los Angeles Los Angeles California 90095 United States School of Chemistry Chemical Engineering and Biotechnology Nanyang Technological University Singapore 637457 Singapore Nanobionics Group Department of Chemical and Biological Engineering Monash University Clayton Australia 3800 Monash

Humans rely increasingly on sensors to address grand challenges and to improve quality of life in the era of digitalization and big data. For ubiquitous sensing, flexible sensors are developed to overcome the limitations of conventional rigid counterparts. Despite rapid advancement in bench-side research over the last decade, the market adoption of flexible sensors remains limited. To ease and to expedite their deployment, here, we identify bottlenecks hindering the maturation of flexible sensors and propose promising solutions. We first analyze continued...challenges in achieving satisfactory sensing performance for real-world applications and then summarize issues in compatible sensor-biology interfaces, followed by brief discussions on powering and connecting sensor networks. Issues en route to commercialization and for sustainable growth of the sector are also analyzed, highlighting environmental concerns and emphasizing nontechnical issues such as business, regulatory, and ethical considerations. Additionally, we look at future intelligent flexible sensors. In proposing a comprehensive roadmap, we hope to steer research efforts towards common goals and to guide coordinated development strategies from disparate communities. Through such collaborative

关键词： soft materials mechanics engineering flexible electronics conformable sensors bioelectronics human-machine interfaces body area sensor networks technology translation sustainable electronics

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Spin scattering and Hall effects in monolayer Fe3GeTe2

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Physical Review B 2023年第13期108卷 134425-134425页

作者： Luyan Yu Jie-Xiang Yu Jiadong Zang Roger K. Lake Houlong Zhuang Gen Yin Department of Physics University of Texas at Austin Austin Texas 78712 USA Department of Physics University of Florida Gainesville Florida 32611 USA Department of Physics and Materials Science Program University of New Hampshire Durham New Hampshire 03824 USA Laboratory for Terahertz and Terascale Electronics (LATTE) Department of Electrical and Computer Engineering University of California at Riverside Riverside California 92521 USA Mechanical and Aerospace Engineering Arizona State University Tempe Arizona 85287 USA Department of Physics Georgetown University Washington DC 20057 USA

We theoretically show that the carrier transport in a monolayer Fe3GeTe2 experiences a transition between anomalous and spin Hall effects when the spin polarization of disorders switches between out-of-plane and in-plane. These Hall effects are allowed when the magnetization is polarized in-plane, breaking the C3 rotation symmetry. The transition originates from the selection rule of spin scattering, the strong spin-orbit coupling, and the van Hove singularities near the Fermi surface. The scattering selection rule tolerates the sign change of the disorder spin, which provides a convenient method to detect the switching of antiferromagnetic insulators regardless of the interfacial roughness in a heterostructure. This provides a convenient platform for the study of 2D spintronics through various van der Waals heterostructures.

关键词： Magnetotransport Spin Hall effect 2-dimensional systems Density functional calculations

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Ultra-thin Carbon Biphenylene Network as an Anisotropic Thermoelectric Material with High Temperature Stability Under Mechanical Strain

arXiv

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arXiv 2024年

作者： Sargın, Gözde Özbal Demirci, Salih Gong, Kai Özçelik, V. Ongun Faculty of Engineering and Natural Sciences Sabanci University Istanbul34956 Turkey Department of Physics Kırıkkale University Kırıkkale71450 Turkey Department of Civil and Environmental Engineering Rice University TX77005 United States Materials Science and Nano Engineering Program Sabanci University Istanbul34956 Turkey

Carbon biphenylene network (C-BPN), which is an ultra-thin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal structure. Here, using the Landauer formalism in combination with first-principles calculations, we show that C-BPN is a highly stable thermoelectric material at elevated temperatures under mechanical strain, where its thermoelectric efficiency can be anisotropically engineered. Transport calculations reveal that C-BPN’s transmission spectrum has significant degrees of directional anisotropy and it undergoes a metal-insulator transition under strain, which leads to an increase in its Seebeck coefficient. C-BPN’s lattice thermal conductance can be selectively tuned up to 35% bidirectionally at room temperature by strain engineering. Enhancement in its power factor and the suppression of its lattice thermal conductance improves the p-type figure of merit up to 0.31 and 0.76 at 300 and 1000 K, respectively. Our findings reveal that C-BPN has high potency to be used in thermoelectric nano devices with selective anisotropic properties at elevated temperatures. Copyright © 2024, The Authors. All rights reserved.

关键词： Metal insulator transition

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Measuring 3D Chemistry at 1 nm Resolution with Fused Multi-Modal Electron Tomography

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Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada 2023年第1期29卷 1394-1395页

作者： Schwartz, Jonathan Di, Zichao Wendy Jiang, Yi Cho, Min Gee Qian, Yiwen Gu, Junsi Rozeveld, Steve Ercius, Peter Fessler, Jeffrey A. Xu, Ting Scott, Mary Hovden, Robert Department of Materials Science and Engineering University of Michigan Ann Arbor MI United States Mathematics and Computer Science Division Argonne National Laboratory Lemont IL United States Advanced Photon Source Argonne National Laboratory Lemont IL United States Department of Materials Science and Engineering University of California at Berkeley Berkeley CA United States National Center for Electron Microscopy Lawrence Berkeley National Laboratory Berkeley CA United States Dow Chemical Co. Midland MI United States Department of Electrical Engineering and Computer Science University of Michigan Ann Arbor MI United States Materials Science Division Lawrence Berkeley National Laboratory Berkeley CA United States Applied Physics Program University of Michigan Ann Arbor MI United States

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Phonon dynamics and magnetodielectric relaxation in distorted honeycomb ferrimagnet Ni4Nb2O9: Experiment and first-principles study

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Physical Review materials 2025年第4期9卷 045202-045202页

作者： Harshita Singh Sobhit Singh Sayandeep Ghosh Prativa Pramanik Vasant Sathe Roland Mathieu Wilfrid Prellier Subhash Thota Department of Physics Indian Institute of Technology Guwahati Assam 781039 India Department of Mechanical Engineering University of Rochester Rochester New York 14627 USA Materials Science Program University of Rochester Rochester New York 14627 USA Department of Physics Chungnam National University Daejeon 34134 Republic of Korea Department of Physics Kunsan National University Gunsan 54150 Republic of Korea Department of Materials Science and Engineering Uppsala University Uppsala SE-75103 Sweden UGC DAE Consortium for Scientific Research Indore 452 001 India Laboratoire CRISMAT ENSICAEN CNRS Université de Caen Normandie Université Caen France

We present the experimental and theoretical studies of lattice dynamics, electronic structure, and magnetodielectric relaxation in the ferrimagnetic (FiM) Ni4Nb2O9. This system exhibits a distorted honeycomb lattice with the space group Pbcn (no. 60) and undergoes FiM ordering below 76 K (TFN), accompanied by a magnetic compensation at 33 K (TCOM). By employing density-functional theory (DFT+U) calculations and vibrational spectroscopy, we study all the allowed Raman and infrared phonon modes in Ni4Nb2O9. Temperature-dependent analysis of Raman-active phonon frequencies provides evidence of spin-phonon coupling in Ni4Nb2O9. Interestingly, we observe a nonlinear mode softening phenomenon in both frequencies ω(T) and their linewidths δωF(T), which can be described using three-phonon anharmonic processes. Contrary to the behavior of the remaining modes, 510 cm−1 mode shows a blue shift and effectively acts as a breathing mode for Ni atoms of two sublattices, and hence plays a crucial role in stabilizing the FiM ground state, thus explaining the strong sensitivity of this Ag mode to temperature. Our investigation of the temperature- and field-dependent relative dielectric permittivity and loss-tangent data reveals the absence of magnetodielectric coupling and the presence of dipole relaxation behavior in Ni4Nb2O9. Additionally, the theoretically determined indirect band gap is about 2.7 eV. Overall, our study helps to fill the existing knowledge gap and provides valuable insights into the electronic, vibrational, and magnetodielectric properties of Ni4Nb2O9, shedding light on its potential applications in dielectric-ceramic resonators and electrochemical sensors.

关键词： Local density approximation

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Early and advanced crystallization stages in lithia-alumina-silica glasses nucleated by ZrO2

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Ceramics International 2025年

作者： Revelo, Raúl Julián Souza, Mauricio Lima Pena, Rafaella Bartz Yoshida, Satoshi Zanotto, Edgar Dutra Federal University of São Carlos Graduate Program in Materials Science and Engineering SP São Carlos13565-905 Brazil São Carlos Institute of Physics University of São Paulo SP São Carlos13566-590 Brazil Materials Integration Laboratories AGC Inc 1-1 Suehiro-Cho Tsurumi-Ku Kanagawa Yokohama230-0045 Japan

ZrO2 is one of the most effective and widely used nucleating agents in various families of glass-ceramics;however, its detailed mechanism remains a subject of debate. Understanding its nucleation mechanism requires a thorough analysis of microstructural evolution and the identification of factors influencing this process. This study investigates the effects of ZrO2 incorporation on the internal nucleation and microstructural evolution in stoichiometric LAS (Li2O·Al2O3·nSiO2) glass-ceramics of varying composition. Glasses with different SiO2 molar ratios (n = 2, 4, 5, and 6) were prepared with ZrO2 additions of 3.0 and 3.5 mol%. Several thermal treatments were employed, followed by characterization using XRD, SEM, STEM, and Raman spectroscopy. The results indicate that a minimum of 3.5 mol% ZrO2 is required to induce internal nucleation in LAS glasses with n = 4, 5, and 6. In these compositions, Zr-enriched regions formed through liquid-liquid phase separation serve as preferential sites for ZrO2 crystal precipitation, which subsequently induces the nucleation of β-quartz solid solution. Upon further treatment at higher temperatures, this metastable phase transforms into β-spodumene or its solid solution. As expected, increasing SiO2 content enhances glass network polymerization, as evidenced by the increased presence of Q3 species in Raman spectroscopy, leading to higher characteristic temperatures of glass transition and peak crystallization in DSC analyses. A higher SiO2 content results in fewer but larger crystals, whereas a lower SiO2 content promotes a higher number density of crystals within the glass matrix. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Glass ceramics

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Bacterial Mobility and Motility in Porous Media Mimicked By Microspheres

SSRN

引用

SSRN 2022年

作者： Shrestha, Diksha Ou, Jun Rogers, Ariel Jereb, Amani Wang, Yong Department of Physics Cell and Molecular Graduate Program Materials Science and Engineering Program University of Arkansas FayettevilleAR72701 United States Department of Environmental Resources Engineering Mechanical Engineering Program California State Polytechnic University Humboldt ArcataCA95521 United States

Bacterial motion in porous media are essential for their survival, proper functioning, and variousapplications. Here we investigated the motion of Escherichia coli bacteria in microsphere-mimicked porousmedia. We observed reduced bacterial velocity and enhanced directional changes of bacteria as the densityof microspheres increased, while such changes happened mostly around the microspheres and due to thecollisions with the microspheres. More importantly, we established and quantified the correlation betweenthe bacterial trapping in porous media and the geometric confinement imposed by the microspheres. In addition,numerical simulations showed that the active Brownian motion model in the presence of microspheresresulted in bacterial motion that are consistent with the experimental observations. Our study suggested thatit is important to distinguish the ability of bacteria to move easily – bacterial mobility – from the abilityof bacteria to move independently – bacteria motility. Our results showed that bacterial motility remainssimilar in porous media, but bacterial mobility was significantly affected by the pore-scale confinement. © 2022, The Authors. All rights reserved.

关键词： Microspheres

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