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Vacancy-Type Defects in HfO2 Layers and Their Role in Amorphous-to-Crystalline Transition Studied by Monoenergetic Positron Beams

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IEEE Transactions on Semiconductor Manufacturing 2025年

作者： Uedono, Akira Kawakami, Kazuya Kuribara, Tatsunori Hasunuma, Ryu Harashima, Yosuke Shigeta, Yasuteru Ni, Zeyuan Yan, Ruolin Nakamura, Hideo Notake, Akira Moriya, Tsuyoshi Michishio, Koji Ishibashi, Shoji University of Tsukuba Faculty of Pure and Applied Science Tsukuba Ibaraki305-8573 Japan Nara Institute of Science and Technology Graduate School of Science and Technology Ikoma Nara630-0192 Japan Tokyo Electron Technology Solutions Ltd S-Technology Development Center Nirasaki Yamanashi650 Japan Tokyo Electron Technology Solutions Ltd Development Department1 Nirasaki Yamanashi407-0192 Japan Tokyo Electron Ltd Digital Design Center Sapporo Hokkaido060-0003 Japan Tokyo Electron Technology Solutions Ltd Software and Data Engineering Division Nirasaki Yamanashi407-0192 Japan National Institute of Advanced Industrial Science and Technology Research Institute for Measurement and Analytical Instrumentation Tsukuba Ibaraki305-8568 Japan National Institute of Advanced Industrial Science and Technology Research Center for Computational Design of Advanced Functional Materials Tsukuba Ibaraki305-8568 Japan

The annealing properties of vacancies in HfO2 layers deposited on Si substrates and their role in amorphous-to-crystalline transition were studied with monoenergetic positron beams. HfO2 layers with a thickness of 4.30 nm were fabricated by the atomic layer deposition technique. The major vacancytype defects in these layers were identified as a Hf vacancy (VHf) coupled with multiple oxygen vacancies (VOs) and larger vacancy clusters. After annealing at 500°C, the concentration of vacancy clusters started to increase, which was attributed to the agglomeration of intrinsic open spaces in the amorphous phase upon the phase transition from amorphous to monoclinic crystalline phases. The amorphous-crystalline transition started near the interface between the HfO2 layer and bottom electrodes (TiN). After the crystallization, the concentration of vacancy clusters decreased as the annealing temperature increased. © 2025 IEEE.

关键词： Hafnium oxides

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Interaction of Magnesium Ion and Acetate Anion in Bulk Water:Toward High-Level Machine Learning Potential

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Chinese Journal of Chemical Physics 2025年第1期38卷 95-101,I0056页

作者： Jiaying Gu Jin Xiao Xingyu Wu Xi Zhu Huimin Chen John ZHZhang Tong Zhu Ya Gao Zhixiang Yin School of Mathematics Physics and StatisticsShanghai University of Engineering ScienceShanghai 201620China Shanghai Engineering Research Center of Molecular Therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China CAS Key Laboratory of Quantitative Engineering Biology Shenzhen Institute of Synthetic BiologyShenzhen Institutes of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China NYU-ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200062China Department of Chemistry New York UniversityNew York 10003USA Collaborative Innovation Center of Extreme Optics Shanxi UniversityTaiyuan 030006China Shanghai Frontiers Science Research Center for Druggability of Cardiovascular Noncoding RNA Shanghai 201620China

Metal ions play crucial roles in various biologi-cal functions,in-cluding maintain-ing homeostasis,regulating mus-cle contraction,and facilitating enzyme ***,accurately simulating the interaction between metal ions and amino acid side chain analogs using high-level wave function theories remains challenging due to the significant computational costs *** this study,deep potential molecular dynamics(DeePMD)simulation was employed to investigate the solvation structure of the Mg^(2+)-Ac^(−)ion pair in aqueous *** address the computational bottleneck associated with expensive quan-tum mechanics(QM)methods,the Deep Kohn-Sham(DeePKS)approach was utilized,which allows us to generate highly accurate self-consistent energy functionals while significantly re-ducing computational *** root mean square error and mean absolute error of energies and atomic forces indicate close agreement between DeePKS predictions and QM strongly constrained and appropriately normed(SCAN)***,the neural network potential(NNP)generated using the SCAN-level dataset predicted by DeePKS exhibits high-er accuracy compared to previous work,which employed a moderate BLYP *** potential of mean force for the Mg^(2+)-Ac−system was further examined,revealing a prefer-ence for monodentate coordination of Mg^(2+)with a~5.8 kcal/mol energy barrier between bidentate and monodentate ***,this work provides a comprehensive,precise,and reliable methodology for investigating metal ions’properties in aqueous solutions.

关键词： Molecular dynamics simulation Umbrella sampling Neural network potential Machine learning

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Biomedical data and AI

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science China Life sciences 2025年第5期68卷 1536-1540页

作者： Hao Xu Shibo Zhou Zefeng Zhu Vincenzo Vitelli Liangyi Chen Ziwei Dai Ning Yang Luhua Lai Shengyong Yang Sergey Ovchinnikov Zhuoran Qiao Sirui Liu Chen Song Jianfeng Pei Han Wen Jianfeng Feng Yaoyao Zhang Zhengwei Xie Yang-Yu Liu Zhiyuan Li Fulai Jin Hao Li Mohammad Lotfollahi Xuegong Zhang Ge Yang Shihua Zhang Ge Gao Pulin Li Qi Liu Jing-Dong Jackie Han Peking-Tsinghua Center for Life Sciences (CLS) Academy for Advanced Interdisciplinary StudiesPeking University Center for Quantitative Biology (CQB) Academy for Advanced Interdisciplinary StudiesPeking University Peking University-Tsinghua University-National Institute of Biological Sciences Joint Graduate Program Academy for Advanced Interdisciplinary StudiesPeking University Department of Physics University of Chicago School of Life Sciences Southern University of Science and Technology Peking University Chengdu Academy for Advanced Interdisciplinary Biotechnologies College of Chemistry and Molecular Engineering Peking University Department of Biotherapy Cancer Center and State Key Laboratory of BiotherapyWest China HospitalSichuan University Department of Biology Massachusetts Institute of Technology Lambic Therapeutics Inc. Changping Laboratory Al for Science Institute Key Laboratory of Computational Neuroscience and Brain-Inspired Intelligence Fudan University Department of Obstetrics and Gynecology West China Second University HospitalSichuan University Peking University International Cancer Institute and Peking University-Yunnan Baiyao International Medical Institute and State Key Laboratory of Natural and Biomimetic Drugs Department of Molecular and Cellular PharmacologySchool of Pharmaceutical SciencesPeking University Health Science CenterPeking University Channing Division of Network Medicine Department of MedicineBrigham and Women's Hospital and Harvard Medical School Center for Artificial Intelligence and Modeling the Carl R.Woese Institute for Genomic BiologyUniversity of Illinois Urbana-Champaign Department of Genetics and Genome Sciences School of Medicine and Department of Computer and Data Sciences and Department of Population and Quantitative Health SciencesCase Western Reserve University Department of Biochemistry and Biophysics University of California Sanger Institute Department of Automation Tsinghua University State Key Laboratory of Multimodal Artificial Intelligence Systems I

The development of artificial intelligence(AI) and the mining of biomedical data complement each other. From the direct use of computer vision results to analyze medical images for disease screening, to now integrating biological knowledge into models and even accelerating the development of new AI based on biological discoveries, the boundaries of both are constantly expanding, and their connections are becoming closer.

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Dispersion relation and optical transmittance of a hexagonal photonic crystal slab

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Physical Review B 2001年第12期63卷 125107-125107页

作者： T. Ochiai K. Sakoda Research Institute for Electronic Science Hokkaido University Sapporo 060-0812 Japan Research and Development Applying Advanced Computational Science and Technology Japan Science and Technology Corporation Tokyo 102-0081 Japan

The dispersion relation and the optical transmittance of a two-dimensional photonic crystal composed of the hexagonal array of cylindrical air holes fabricated in a dielectric slab were analyzed by group theory and the numerical calculation based on the finite-difference time-domain method. The decay rate of the leaky modes that exist above the light line (the dispersion relation in air) in the band diagram was also evaluated, from which the absence of the coupling between certain internal eigenmodes and the external radiation field was shown. This phenomenon was related to symmetry mismatching by the group-theoretical argument. It was also shown that a certain leaky band has a quality factor as large as 3000 over its entire spectral range. These features as well as the opaque frequency regions due to symmetry mismatching were clearly demonstrated by the calculated optical transmission spectra.

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ENIGMA-Meditation: Worldwide Consortium for Neuroscientific Investigations of Meditation Practices

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Biological Psychiatry: Cognitive Neuroscience and Neuroimaging 2025年第4期10卷 425-436页

作者： Ganesan, Saampras Barrios, Fernando A. Batta, Ishaan Bauer, Clemens C.C. Braver, Todd S. Brewer, Judson A. Brown, Kirk Warren Cahn, Rael Cain, Joshua A. Calhoun, Vince D. Cao, Lei Chetelat, Gaël Ching, Christopher R.K. Creswell, J. David Dagnino, Paulina Clara Davanger, Svend Davidson, Richard J. Deco, Gustavo Dutcher, Janine M. Escrichs, Anira Eyler, Lisa T. Fani, Negar Farb, Norman A.S. Fialoke, Suruchi Fresco, David M. Garg, Rahul Garland, Eric L. Goldin, Philippe Hafeman, Danella M. Jahanshad, Neda Kang, Yoona Khalsa, Sahib S. Kirlic, Namik Lazar, Sara W. Lutz, Antoine McDermott, Timothy J. Pagnoni, Giuseppe Piguet, Camille Prakash, Ruchika S. Rahrig, Hadley Reggente, Nicco Saccaro, Luigi F. Sacchet, Matthew D. Siegle, Greg J. Tang, Yi-Yuan Thomopoulos, Sophia I. Thompson, Paul M. Torske, Alyssa Treves, Isaac N. Tripathi, Vaibhav Tsuchiyagaito, Aki Turner, Matthew D. Vago, David R. Valk, Sofie Zeidan, Fadel Zalesky, Andrew Turner, Jessica A. King, Anthony P. Department of Biomedical Engineering The University of Melbourne Carlton VIC Australia Contemplative Studies Centre Melbourne School of Psychological Sciences The University of Melbourne Melbourne VIC Australia Systems Lab of Neuroscience Neuropsychiatry and Neuroengineering The University of Melbourne Parkville VIC Australia Universidad Nacional Autónoma de México Instituto de Neurobiolgía México Querétaro Mexico Center for Translational Research in Neuroimaging and Data Science: Georgia State University Georgia Institute of Technology and Emory University Atlanta GA United States Department of Psychology Northeastern University Boston Massachusetts Brain and Cognitive Science McGovern Institute for Brain Research Massachusetts Institute of Technology Cambridge Massachusetts Department of Psychological and Brain Sciences Washington University St. Louis Missouri Department of Behavioral and Social Sciences Brown University School of Public Health Providence Rhode Island Department of Psychology Carnegie Mellon University Pittsburgh PA United States University of Southern California Department of Psychiatry & Behavioral Sciences Los Angeles California University of Southern California Center for Mindfulness Science Los Angeles California Institute for Advanced Consciousness Studies Santa Monica California Department of Psychiatry and Behavioral Health The Ohio State University College of Medicine Columbus OH United States Normandie University Université de Caen Normandie INSERM U1237 Neuropresage Team Cyceron Caen France Imaging Genetics Center Mark and Mary Stevens Neuroimaging and Informatics Institute Keck School of Medicine of the University of Southern California Los Angeles California Desert-Pacific Mental Illness Research Education and Clinical Center VA San Diego Healthcare System San Diego California Computational Neuroscience Group Center for Brain and Cognition Department of Information and Communication Technologies Universitat Pompeu Fa

Meditation is a family of ancient and contemporary contemplative mind-body practices that can modulate psychological processes, awareness, and mental states. Over the last 40 years, clinical science has manualized meditation practices and designed various meditation interventions that have shown therapeutic efficacy for disorders including depression, pain, addiction, and anxiety. Over the past decade, neuroimaging has been used to examine the neuroscientific basis of meditation practices, effects, states, and outcomes for clinical and nonclinical populations. However, the generalizability and replicability of current neuroscientific models of meditation have not yet been established, because they are largely based on small datasets entrenched with heterogeneity along several domains of meditation (e.g., practice types, meditation experience, clinical disorder targeted), experimental design, and neuroimaging methods (e.g., preprocessing, analysis, task-based, resting-state, structural magnetic resonance imaging). These limitations have precluded a nuanced and rigorous neuroscientific phenotyping of meditation practices and their potential benefits. Here, we present ENIGMA (Enhancing Neuro Imaging Genetics through Meta Analysis)–Meditation, the first worldwide collaborative consortium for neuroscientific investigations of meditation practices. ENIGMA-Meditation will enable systematic meta- and mega-analyses of globally distributed neuroimaging datasets of meditation using shared, standardized neuroimaging methods and tools to improve statistical power and generalizability. Through this powerful collaborative framework, existing neuroscientific accounts of meditation practices can be extended to generate novel and rigorous neuroscientific insights that account for multidomain heterogeneity. ENIGMA-Meditation will inform neuroscientific mechanisms that underlie therapeutic action of meditation practices on psychological and cognitive attributes, thereby advancing the f

关键词： Consortium ENIGMA Magnetic resonance imaging (MRI) Meditation Mindfulness Neuroimaging

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Theory of large-scale electronic structure calculation and nanoscale mechanical property in fracture behavior of silicon

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MRS Online Proceedings Library 2006年第1期880卷 1-6页

作者： Takeo Hoshi Ryu Takayama Yusuke Iguchi Takeo Fujiwara Department of Applied Physics University of Tokyo Hongo Bunkyo-ku Tokyo Japan Core Research for Evolutional Science and Technology (CREST-JST) Japan Science and Technology Agency Honcho Kawaguchi-shi Saitama Japan Research and Development for Applying Advanced Computational Science and Technology (ACT-JST) Japan Science and Technology Agency USA

Several theories and program codes were developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The fundamental concepts are generalized Wannier state and Krylov subspace. Test calculations were carried out with upto 106 atoms using a standard workstation. How electronic state is described in large-scale calculation was demonstrated on Si(001)-(2×1) surface. As a practical application, cleavage fracture of silicon was simulated with 10-nm-scale samples for investigating its nanoscale mechanical behavior. Discussions are focused on the unstable (001) cleavage mode and the stable (experimentally observed) (111)-(2×1) cleavage mode. As well as elementary surface reconstruction, step formation and bending in cleavage path were observed. These results were compared with experiments, such as scanning tunneling microscope (STM).

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Application of a new modelling tool for simulating the continuous casting of steel: Steel sim 6

Application of a new modelling tool for simulating the conti...

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6th International Congress on the science and technology of Steelmaking, ICS 2015

作者： Ruvalcaba, Démian Li, Hongxiang Mortensen, Dag Van Der Plas, Dirk Zhuang, Lin Fjaer, Hallvard Research and Development Tata Steel IJmuiden1970 CA Netherlands State Key Laboratory for Advanced Metals and Materials University of Science and Technology Beijing Beijing100083 China Computational Materials Processing Department Institute for Energy Technology KjellerN-2027 Norway

An FEM (Finite Element Method) model, called SteelSim, was developed in order to study the influence of casting parameters and roll alignment on the local deformation of a slab during continuous casting of steel. The model is applied to study Liquid Core Reduction in a thin slab caster. The results presented here show that the model is capable in determining the local distribution of stresses, influenced by roll alignment, which affect the deformation of the narrow face of the slab. Eventually, the model can be utilized for determining the optimal roll configuration and casting conditions (such as: casting speed, cooling, etc.) for a given steel, in order to avoid the formation of casting defects, such as: excessive bulging, segregation, cracking etc., which may lead to bad product quality or even to a catastrophic event such as a breakout.

关键词： Continuous casting

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Density-functional calculations and eigenchannel analyses for electron transport in Al and Si atomic wires

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Physical Review B 2004年第4期69卷 045401-045401页

作者： Shinya Okano Kenji Shiraishi Atsushi Oshiyama Institute of Physics University of Tsukuba 1-1-1 Tennodai Tsukuba 305-8571 Japan Research and Development for Applying Advanced Computational Science and Technology (ACT-JST) Japan Science and Technology Corporation Kawaguchi Saitama 332-0012 Japan Research Consortium for Synthetic Nano-Function Materials Project (SYNAF) National Institute of Advanced Industrial Science and Technology (AIST) 1-1-1 Umezono Tsukuba 305-8568 Japan

We perform first-principles calculations of the conductance of Al and Si atomic wires between jellium electrodes using the wave-function matching method combined with the density-functional theory. The calculated conductances for single-line and double-line atomic wires exhibit rich variation depending on the detailed atomic structure and the chemical difference between the constituent elements. The origin of the similarity and dissimilarity between Al and Si atomic wires is unequivocally clarified by our eigenchannel analyses of the wave functions and transmission probabilities obtained and by the calculated energy bands of the corresponding infinite-length atomic wires. We also find that the conductance of single-line Al wires increases upon stretching of the wires. This is due to peculiar features of the electron states of atomic wires consisting of group III or group IV atoms. The result is consistent with the observed conductance of Al wires.

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Impact of Cation Vacancies on Leakage Current on TiN/ZrO2/TiN Capacitors Studied by Positron Annihilation 29

Impact of Cation Vacancies on Leakage Current on TiN/ZrO2/Ti...

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29th International Symposium on Semiconductor Manufacturing, ISSM 2022

作者： Uedono, Akira Takahashi, Naomichi Hasunuma, Ryu Harashima, Yosuke Shigeta, Yasuteru Ni, Zeyuan Matsui, Hidefumi Notake, Akira Kubo, Atsushi Moriya, Tsuyoshi Michishio, Koji Oshima, Nagayasu Ishibashi, Shoji University of Tsukuba Faculty of Pure and Applied Science Ibaraki Tsukuba305-8573 Japan Graduate School of Science and Technology Nara Institute of Science and Technology Ikoma Nara630-0192 Japan Tokyo Electron Technology Solutions Ltd. S-Technology Development Center Yamanashi Nirasaki407-0192 Japan Tokyo Electron Ltd. SDC AI Development Department Hokkaido Sapporo060-0003 Japan Tokyo Electron Ltd. Advanced Data Planning Department Tokyo107-6325 Japan Research Institute for Measurement and Analytical Instrumentation National Institute of Advanced Industrial Science and Technology Ibaraki Tsukuba305-8568 Japan National Institute of Advanced Industrial Science and Technology Research Center for Computational Design of Advanced Functional Materials Ibaraki Tsukuba305-8568 Japan

ISBN: (纸本)9781665471336

TiN/ZrO2/TiN capacitors were characterized using XRD, STEM, EDX, and monoenergetic positron beams. For an as-deposited ZrO2 layer, an interlayer was formed in the layer. After post-deposition annealing at 550°C, the width of the interlayer expanded. The major vacancy-type defects in the ZrO2 layer were determined to be a Zr-vacancy coupled with oxygen vacancies by the positron annihilation technique. After annealing, the size of these vacancies increased. The presence of the cation vacancies and their complexes in the ZrO2 layer suggests that not only oxygen vacancies but also such defects play a role in the defect formation of the ZrO2 layer and affect its electrical properties. © 2022 IEEE.

关键词： Electrons

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Photocatalytic degradation of antibiotic sulfamethizole by visible light activated perovskite LaZnO_(3)

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Journal of Environmental sciences 2024年第10期144卷 212-224页

作者： Bui The Huy XCuong Nguyen Vu Khac Hoang Bui Nguyen Ngoc Tri Iqra Rabani Nhu Hoa Thi Tran Quang Viet Ly Hai Bang Truong Major of Biomedical Engineering Division of Smart HealthcareCollege of Information Technology and ConvergencePukyong National UniversityBusan 48513Korea Center for Advanced Chemistry Institute of Research and DevelopmentDuy Tan UniversityDa Nang 550000Viet Nam Faculty of Environmental and Chemical Engineering Duy Tan UniversityDa Nang 550000Viet Nam Department of Environment and Energy Sejong UniversitySeoul 05006Korea Lab of Computational Chemistry and Modelling Department of ChemistryFaculty of Natural SciencesQuy Nhon UniversityQuy NhonViet Nam Department of Nanotechnology and Advanced Materials Engineering Sejong UniversitySeoul 05006Korea Faculty of Materials Science and Technology University of ScienceHo Chi Minh City 700000Viet Nam Vietnam National University Ho Chi Minh City 700000Viet Nam Department of Environmental Engineering Seoul National University of Science and TechnologySeoul 01811Korea Optical Materials Research Group Science and Technology Advanced InstituteVan Lang UniversityHo Chi Minh CityViet Nam Faculty of Applied Technology School of TechnologyVan Lang UniversityHo Chi Minh CityViet Nam

In thiswork,the perovskite LaZnO_(3) was synthesized via sol-gel method and applied for photocatalytic treatment of sulfamethizole(SMZ)antibiotics under visible light *** was almost completely degraded(99.2%±0.3%)within 4 hr by photocatalyst LaZnO_(3) at the optimal dosage of 1.1 g/L,with amineralization proportion of 58.7%±0.4%.The efficient performance of LaZnO_(3) can be attributed to itswide-range light absorption and the appropriate energy band edge levels,which facilitate the formation of active agents such as·O_(2)^(−),h^(+),and·*** integration of RP-HPLC/Q-TOF-MS and DFT-based computational techniques revealed three degradation pathways of SMZ,which were initiated by the deamination reaction at the aniline ring,the breakdown of the sulfonamidemoieties,and a process known as Smile-type rearrangement and SO2 *** toxicity of SMZ and the intermediateswere analyzed by quantitative structure activity relationship(QSAR),indicating the effectiveness of LaZnO_(3)-based photocatalysis in preventing secondary pollution of the intermediates to the ecosystem during the degradation *** visible-light-activated photocatalyst LaZnO_(3) exhibited efficient performance in the occurrence of inorganic anions and maintained high durability across multiple recycling tests,making it a promising candidate for practical antibiotic treatment.

关键词： Perovskite Antibiotics Photocatalysis Density functional theory Toxicity

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