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Emergent symmetry in quantum phase transition:From deconfined quantum critical point to gapless quantum spin liquid

science Bulletin 2024年第2期69卷 190-196页

作者： Wen-Yuan Liu Shou-Shu Gong Wei-Qiang Chen Zheng-Cheng Gu Department of Physics The Chinese University of Hong KongHong KongChina Division of Chemistry and Chemical Engineering California Institute of TechnologyPasadena CA 91125USA School of Physical Sciences Great Bay UniversityDongguan 523000China Great Bay Institute for Advanced Study Dongguan 523000China Department of Physics and Shenzhen Institute for Quantum Science and Engineering Southern University of Science and TechnologyShenzhen 518055China Shenzhen Key Laboratory of Advanced Quantum Functional Materials and Devices Southern University of Science and TechnologyShenzhen 518055China

The emergence of exotic quantum phenomena in frustrated magnets is rapidly driving the development of quantum many-body physics,raising fundamental questions on the nature of quantum phase *** we unveil the behaviour of emergent symmetry involving two extraordinarily representative phenomena,i.e.,the deconfined quantum critical point(DQCP)and the quantum spin liquid(QSL)*** large-scale tensor network simulations,we study a spatially anisotropic spin-1/2 square-lattice frustrated antiferromagnetic(AFM)model,namely the J1x-J1y-J2 model,which contains anisotropic nearestneighbor couplings J1x,J1y and the next nearest neighbor coupling *** small J1y/J1x,by tuning J2,a direct continuous transition between the AFM and valence bond solid phase is *** growing J1y/J1x,a gapless QSL phase gradually emerges between the AFM and VBS *** observe an emergent O(4)symmetry along the AFM–VBS transition line,which is consistent with the prediction of DQCP *** surprisingly,we find that such an emergent O(4)symmetry holds for the whole QSL–VBS transition line as *** findings reveal the intrinsic relationship between the QSL and DQCP from categorical symmetry point of view,and strongly constrain the quantum field theory description of the QSL *** phase diagram and critical exponents presented in this paper are of direct relevance to future experiments on frustrated magnets and cold atom systems.

关键词： Tensor network Quantum phase transition Emergent symmetry Quantum spin liquid Deconfined quantum critical point Anisotropic

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Density functional theory investigation of electronic structure and muon hyperfine interaction in isolated adenine and thymine

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Interactions 2024年第1期245卷 1-14页

作者： Zaharim, Wan Nurfadhilah Sulaiman, Shukri Jamaludin, Ammaina Rozak, Harison Watanabe, Isao Department of Chemical Sciences Faculty of Science and Technology Universiti Kebangsaan Malaysia Selangor Bangi43600 Malaysia Nuclear Structure Research Group RIKEN Nishina Center for Accelerator Based Science 2-1 Hirosawa Wako Saitama351-0198 Japan Physics Section School of Distance Education Universiti Sains Malaysia Pulau Pinang Minden11800 Malaysia Computational Physics Laboratory School of Distance Education Universiti Sains Malaysia Pulau Pinang Minden11800 Malaysia Innovative Global Program College of Engineering Shibaura Institute of Technology Saitama337-8570 Japan

In DFT calculation, a basis set is an important factor in determining the quality of results, especially for hyperfine interaction where changes in the local geometry and electronic structure can have a big impact. The use of extensive basis sets is always desirable and is expected to produce better results. However, for DNA molecules of more than 10 base-pairs, all-electron geometry optimization calculation using large basis sets such as 6-311++G(d,p) is prohibitively difficult even on a supercomputer. An alternative is to use smaller basis sets such as 6-31G which is used in this work. Thus, the objective of the work reported here is to determine whether 6-31G basis set is suitable to be used to study muon hyperfine interaction in short DNA molecule. It is found that in comparison with 6-311++G(d,p), 6-31G does not change the ranking of muon sites stability in isolated adenine and thymine. Furthermore, the 6-31G calculated muon HFCCs are slightly closer to the experimental values. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024.

关键词： Electronic structure

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Recent progress on surface chemistryⅡ:Property and characterization

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Chinese chemical Letters 2025年第1期36卷 8-57页

作者： Xin Li Zhen Xu Donglei Bu Jinming Cai Huamei Chen Qi Chen Ting Chen Fang Cheng Lifeng Chi Wenjie Dong Zhenchao Dong Shixuan Du Qitang Fan Xing Fan Qiang Fu Song Gao Jing Guo Weijun Guo Yang He Shimin Hou Ying Jiang Huihui Kong Baojun Li Dengyuan Li Jie Li Qing Li Ruoning Li Shuying Li Yuxuan Lin Mengxi Liu Peinian Liu Yanyan Liu Jingtao Lü Chuanxu Ma Haoyang Pan JinLiang Pan Minghu Pan Xiaohui Qiu Ziyong Shen Qiang Sun Shijing Tan Bing Wang Dong Wang Li Wang Lili Wang Tao Wang Xiang Wang Xingyue Wang Xueyan Wang Yansong Wang Yu Wang Kai Wu Wei Xu Na Xue Linghao Yan Fan Yang Zhiyong Yang Chi Zhang Xue Zhang Yang Zhang Yao Zhang Xiong Zhou Junfa Zhu Yajie Zhang Feixue Gao Yongfeng Wang Center for Carbon-based Electronics and Key Laboratory for the Physics and Chemistry of Nanodevices School of ElectronicsPeking UniversityBeijing 100871China Spin-X Institute School of MicroelectronicsSouth China University of TechnologyGuangzhou 511442China School of Materials and Energy Guangzhou Key Laboratory of Low-Dimensional Materials and Energy Storage DevicesGuangdong University of TechnologyGuangzhou 510006China Faculty of Materials Science and Engineering Kunming University of Science and TechnologyKunming 650093China i-Lab CAS Key Laboratory of Nanophotonic Materials and DevicesSuzhou Institute of Nano-Tech and Nano-BionicsChinese Academy of SciencesSuzhou 215123China CAS Key Laboratory of Molecular Nanostructure and Nanotechnology CAS Research/Education Center for Excellence in Molecular SciencesBeijing National Laboratory for Molecular Sciences(BNLMS)Institute of ChemistryChinese Academy of SciencesBeijing 100190China State Key Laboratory for Organic Electronics and Information Displays&Jiangsu Key Laboratory for Biosensors Institute of Advanced MaterialsJiangsu National Synergetic Innovation Center for Advanced MaterialsNanjing University of Posts and TelecommunicationsNanjing 210023China Institute of Functional Nano and Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials and DevicesSoochow UniversitySuzhou 215123China Hefei National Research Center for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information and Quantum Physics University of Science and Technology of ChinaHefei 230026China Institute of Physics&University of Chinese Academy of Sciences Beijing 100190China State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China College of Chemistry Beijing Normal UniversityBeijing 100875China Beijing National Laboratory for Molecular Sciences(BNLMS) College of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China School

Surface with well-defined components and structures possesses unique electronic,magnetic,optical and chemical *** a result,surface chemistry research plays a crucial role in various fields such as catalysis,energy,materials,quantum,and *** science mainly investigates the correspondence between surface property and *** probe microscopy(SPM)techniques are important tools to characterize surface properties because of the capability of atomic-scale imaging,spectroscopy and manipulation at the single-atom *** this review,we summarize recent advances in surface electronic,magnetic and optical properties characterized mainly by SPM-based *** focus on elucidating theπ-magnetism in graphene-based nanostructures,construction of spin qubits on surfaces,topology properties of surface organic structures,STM-based light emission,tip-enhanced Raman spectroscopy and integration of machine learning in SPM studies.

关键词： Surface chemistry Scanning probe microscopy π-Magnetism Spin qubits Tip-enhanced Raman spectroscopy

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Hybrid coating SnO_(2)for enhanced Li ions storage

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Chinese chemical Letters 2023年第12期34卷 396-400页

作者： Yanan Gao Jie Liu Chenjie Lou Hailiang Geng Jipeng Fu Chengyu Li Yongjin Chen Cong Wang Wenda Zhang Xiaojun Kuang Yifan Liu Xiang Gao Mingxue Tang School of Physical Science and Technology Inner Mongolia UniversityHohhot 010000China Center for High Pressure Science and Technology Advanced Research Beijing 100193China Key Laboratory of Rare Earth Optoelectronic Materials and Devices of Zhejiang Province Institute of Optoelectronic Materials and DevicesHangzhou 310018China College of Mathematics and Physics Bejing University of Chemical TechnologyBejing 100029China MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials Guangxi Key Laboratory of Optic and Electronic Materials and DevicesCollege of MaterialsGuilin 541100China

Anode SnO_(2)in lithium-ion batteries suffers from volume expansion and ***,the SnO_(2)nanoparticles are hybrided with ZrO_(2)particles by the support of carbon nanotube *** obtained SnO_(2)/C/ZrO_(2)composite shows improved electrochemical *** reveal that the carbon nanotubes shorten the transmission path of electrons and Li^(+) *** milling with ZrO_(2)promotes the formation of nanosized SnO_(2)to weaken the internal strain change,being beneficial to buffering volume change during electrochemical cycling ***-resolution 6.7Li NMR investigations indicate that conversion and alloying reactions are stepwise involved for SnO_(2)/C/ZrO_(2)*** strategy of designing SnO_(2)/C/ZrO_(2)composite from the morphology-controlled metal-organic frameworks for energy storage widens the possibility to fabricate promising materials with enhanced performances.

关键词： Hybrid regulation Lithium-ion batteries Fast migration Volume confinement Energy storage

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New Insight of Fe Valence State Change Using Leaves:A Combined Experimental and Theoretical Study

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Chinese physics Letters 2022年第10期39卷 55-59页

作者： Zejun Zhang Yizhou Yang Jie Jiang Liang Chen Shanshan Liang Haiping Fang Shanghai Institute of Applied Physics Chinese Academy of SciencesShanghai 201800China University of Chinese Academy of Sciences Beijing 100049China School of Physics East China University of Science and TechnologyShanghai 200237China School of Physical Science and Technology Ningbo UniversityNingbo 315211China Department of Optical Engineering Zhejiang Provincial Key Laboratory of Chemical Utilization of Forestry BiomassZhejiang A&F UniversityHangzhou 311300China

Fe^(2+)is of considerable importance in plant growth and crop ***,most Fe elements in nature favor existing in the trivalent state,which often causes the deficiency of Fe^(2+)in ***,we report the Fe valence state change from Fe^(3+)to Fe^(2+)by using *** valence state change was confirmed by x-ray photoelectron spectroscopy in Fe-Cl@*** transform infrared and ultraviolet-visible spectroscopy demonstrated that aromatic ring groups were included in leaves,and cation-π𝜋interactions between Fe cations and the components containing aromatic rings in leaves were ***,density functional theory calculations revealed that the most stable adsorption site for hydrated Fe^(3+)cation was the region where hydroxyl groups and aromatic rings ***,molecular orbital and charge decomposition analysis revealed that the aromatic rings took the major part(59%)of the whole net charge transfer between leaves and Fe *** work provides a high-efficiency and eco-friendly way to transform the Fe valence state from Fe^(3+)to Fe^(2+),and affords a new insight into the valance change between plant organisms with cations.

关键词： aromatic rings valence

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High-Pressure Synthesis of Semiconducting PbCu3Mn4O12 with Near-Room-Temperature Ferrimagnetic Order

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Inorganic Chemistry 2024年第13期63卷 5924-5930页

作者： Zhao, Haoting Lu, Dabiao Wang, Xiao Ye, Xubin Zhang, Jie Pi, Maocai Pan, Zhao Chin, Yi-Ying Chen, Chien-Te Hu, Zhiwei Long, Youwen Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing100190 China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of Sciences Beijing100049 China Department of Physics National Chung Cheng University Chiayi621301 Taiwan 101 Hsin-Ann Road Hsinchu Science Park Hsinchu300092 Taiwan Max Planck Institute for Chemical Physics of Solids Nöthnitzer Straße 40 Dresden01187 Germany School of Physical Sciences University of Chinese Academy of Sciences Beijing100049 China Songshan Lake Materials Laboratory Guangdong Dongguan523808 China

A transition-metal oxide of PbCu3Mn4O12 was prepared at 1523 K and 10 GPa. An A-site-ordered quadruple perovskite structure with the space group Im3̅ is assigned for this compound. Based on bond-valence-sum calculations and X-ray absorption spectroscopy, the charge combination is determined to be PbCu32+Mn44+O12. Due to Cu2+(↑)-Mn4+(↓) antiferromagnetic coupling, a near-room-temperature ferrimagnetic phase transition is observed at approximately 287 K. PbCu3Mn4O12 exhibits a semiconducting electric transport property with the energy band gap Eg ≈ 0.2 eV. In addition, considerable low-field magnetoresistance effects are observed at lower temperatures. This study provides an intrinsic near-room-temperature ferrimagnetic semiconductor that exhibits potential applications in next-generation spintronic devices. © 2024 American chemical Society.

关键词： Manganese compounds

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Exploring the mechanical, vibrational optoelectronic, and thermoelectric properties of novel half-Heusler FeTaX (X = P, As): a first-principles study

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RSC Advances 2024年第6期14卷 4165-4178页

作者： Geleta, Tesfaye Abebe Behera, D. Sharma, Ramesh Al-Anazy, Murefah mana Yousef, El Sayed Srivastava, Vipul Moayad, A.J.A. Graduate Institute of Applied Science and Technology National Taiwan University of Science and Technology Taipei10607 Taiwan MacDermid Alpha Electronics Solutions Company Taoyuan32062 Taiwan Department of Applied Science Feroze Gandhi Institute of Engineering and Technology Uttar Pradesh Raebareli India P. O. Box 84428 Riyadh11671 Saudi Arabia King Khalid University P. O. Box 9004 Abha61413 Saudi Arabia Department of Physics Faculty of Science King Khalid University P. O. Box 9004 Abha Saudi Arabia Department of Physics School of Chemical Engineering and Physical Sciences Lovely Professional University Punjab Phagwara144411 India Department of Research Impact & Outcome Research & Development Cell Lovely Professional University Punjab Phagwara144411 India Department of Materials Science Malawi University of Science and Technology P. O. Box 5196 Limbe Malawi

In this study, the density functional theory (DFT) was employed to study the structural, electronic, optical, and thermoelectric characteristics of half-Heusler (HH) FeTaX (X = P or As). Optimization of the structures was achieved using Perdew-Burke-Ernzerhof (PBE) parametrized generalized gradient approximation (GGA). These HH FeTaX (X = P, As) showed indirect bandgaps of 0.882 eV and 0.748 eV, respectively. The predicted density of states (DOS) spectra suggest that Fe-d and Ta-d states contribute predominantly to both valence and conduction bands, whereas P/As-p states contribute less. Optical properties were investigated to assess their potential in optoelectronic applications. The estimated values of various optical parameters and low loss suggest that the studied HH FeTaX (X = P, As) are suitable for optoelectronic device applications. The thermoelectric responses of the studied HH FeTaX (X = P, As) were computed, and their highest power factors at high temperature reflects their usage in thermoelectric devices. © 2024 The Royal Society of Chemistry.

关键词： Optoelectronic devices

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Fullerene modification of WO_(3) electron transport layer toward high-efficiency MA-free perovskite solar cells with eliminated light-soaking effect

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Interdisciplinary Materials 2023年第3期2卷 459-469页

作者： Xin Yu Bing Cai Jinxia Zhang Xingcheng Li Xue Wang Gongtao Duan Wenfeng Zhang Xinhang Liu Wen-Hua Zhang Shangfeng Yang Hefei National Laboratory for Physical Sciences at Microscale CAS Key Laboratory ofMaterials for Energy ConversionAnhui Laboratory of Advanced Photon Science and TechnologyDepartment of Materials Science and EngineeringUniversity of Science and Technology of ChinaHefeiChina Institute of Chemical Materials China Academy of Engineering PhysicsMianyangChina Institute of Photovoltaic Southwest Petroleum UniversityChengduChina Yunnan Key Laboratory of Carbon Neutrality and Green Low-carbon Technologies School of Materials and EnergyYunnan UniversityKunmingChina Jiangsu Collaborative Innovation Center for Photovoltaic Science and Engineering Changzhou UniversityChangzhouChina

In perovskite solar cells(PSCs),the light-soaking effect,which means device performance changes obviously under continuous light illumination,is potentially harmful to loaded devices as well as accurately assessing their ***,chemically stable tungsten trioxide(WO3)with high electron mobility is used as electron transport material in methylamine(MA)-free ***,the light-soaking effect is observed apparently in our devices.A fullerene derivative,C60 pyrrolidine Tris-acid(CPTA),is introduced to modify the interface between WO3 and perovskite(PVK)layers,which can bond with WO3 and PVK simultaneously,leading to the passivation of the defect and the suppression of trap-assisted nonradiative *** is more,the introduction of CPTA can enhance the built-in electric field between WO3 and PVK layers,thereby facilitating the electron extraction and inhibiting the carrier accumulation at the ***,the lightsoaking effect of WO3-based PSCs has been eliminated,and the power conversion efficiency has been boosted from 17.4%for control device to 20.5%for WO3/CPTA-based PSC with enhanced *** study gives guidance for the design of interfacial molecules to eliminate the light-soaking effect.

关键词： CPTA-modified WO3 interfacial engineering light-soaking effect MA-free perovskite stability

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Enhanced Exchange Bias in Epitaxial High-Entropy Oxide Heterostructures

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ACS Applied Materials and Interfaces 2023年第50期15卷 58643-58650页

作者： Wang, Hailin Huang, Haoliang Feng, Yanpeng Ku, Yu-Chieh Liu, Cheng-En Chen, Shanquan Farhan, Alan Piamonteze, Cinthia Lu, Yalin Tang, Yunlong Wei, Jun Chen, Lang Chang, Chun-Fu Kuo, Chang-Yang Chen, Zuhuang School of Materials Science and Engineering Harbin Institute of Technology Shenzhen518055 China Anhui Laboratory of Advanced Photon Science and Technology & Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of China Hefei230026 China Department of Physics Southern University of Science and Technology Shenzhen518055 China Songshan Lake Materials Laboratory Dongguan523808 China Department of Electrophysics National Yang Ming Chiao Tung University Hsinchu30010 Taiwan Department of Physics Baylor University WacoTX76798 United States Paul Scherrer Institut Forschungstrasse 111 Villigen5232 Switzerland Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences Shenyang110016 China Flexible Printed Electronics Technology Center Harbin Institute of Technology Shenzhen518055 China Max-Planck Institute for Chemical Physics of Solids Nöthnitzer Str. 40 Dresden01187 Germany National Synchrotron Radiation Research Center 101 Hsin-Ann Road Hsinchu30076 Taiwan

High-entropy oxides (HEOs) have gained significant interest in recent years due to their unique structural characteristics and potential to tailor functional properties. However, the electronic structure of the HEOs currently remains vastly unknown. In this work, combining magnetometry measurements, scanning transmission electron microscopy, and element-specific X-ray absorption spectroscopy, the electronic structure and magnetic properties of the perovskite-HEO La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 epitaxial thin films are systemically studied. It is found that enhanced magnetic frustration emerges from competing exchange interactions of the five transition-metal cations with energetically favorable half-filled/full-filled electron configurations, resulting in an unprecedented large vertical exchange bias effect in the single-crystalline films. Furthermore, our findings demonstrate that the La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 layer with a thickness down to 1 nm can be used as a pinning layer and strongly coupled with a ferromagnetic La0.7Sr0.3MnO3 layer, leading to a notable exchange bias and coercivity enhancement in a cooling field as small as 5 Oe. Our studies not only provide invaluable insight into the electronic structure of HEOs but also pave the way for a new era of large bias materials for spintronics devices. © 2023 American chemical Society

关键词： Perovskite

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Formation of multifaceted nano-groove structure on rutile TiO_(2) photoanode for efficient electron-hole separation and water splitting

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Journal of Energy Chemistry 2022年第2期31卷 19-25页

作者： Xiaoyi Zhan Yaling Luo Ziyu Wang Yao Xiang Zheng Peng Yong Han Hui Zhang Ruotian Chen Qin Zhou Hongru Peng Hao Huang Weimin Liu Xin Ou Guijun Ma Fengtao Fan Fan Yang Can Li Zhi Liu State Key Laboratory of Functional Materials for Informatics Shanghai Institute of Microsystem and Information TechnologyChinese Academy of SciencesShanghai 200050China School of Physical Science and Technology Shanghai Tech UniversityShanghai 201210China State Key Laboratory of Catalysis Dalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

Photoelectrochemical(PEC)water-splitting using solar energy holds great promise for the renewable energy future,and a key challenge in the development of industry viable PEC devices is the unavailability of high-efficient ***,we designed a TiO_(2) model photocatalyst with nano-groove pattern and different surface orientation using low-energy Ar+irradiation and photoetching of TiO_(2),and significantly improved the intrinsic activity for PEC water ***-resolution transmission electron microscopy directly manifests that the grooves consist of highly stepped surface with<110>steps and *** absorption spectroscopy reveals the groove surface that allows for increased recovery lifetime,which ensures promoted electron-hole separation *** photovoltage directly shows the carrier separation and transportation behaviors,verified by selective photodeposition,demonstrating the groove surface on TiO_(2) contributes to electron-hole *** work proposes an efficient and scalable photoanode strategy,which potentially can open new opportunities for achieving efficient PEC water oxidation performance.

关键词： TiO_(2)nano-grooves Oxygen vacancies Photoetching Water oxidation

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