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5th International Symposium on High Dielectric Constant Materials and Gate Stacks - 212th ECS Meeting

作者： Umezawa, N. Shiraishi, K. Miyazaki, S. Uedono, A. Akasaka, Y. Inumiya, S. Oshiyama, A. Hasunuma, R. Yamabe, K. Momida, H. Ohno, T. Ohmori, K. Chikyow, T. Nara, Y. Yamada, K. Advanced Electronic Materials Center National Institute for Materials Science Tsukuba 305-0044 Japan California NanoSystems Institute University of California Santa Barbara Santa Barbara 93106 United States Graduate School of Pure and Applied Sciences Univ. of Tsukuba Tsukuba 305-8571 Japan Graduate School of Advanced Sciences of Matter Hiroshima University Hiroshima 739-8530 Japan Leading Edge Process Development Center Tokyo Electron Ltd. Yamanashi 407-0912 Japan Semiconductor Leading Edge Technology Inc. Tsukuba 305-8569 Japan Semiconductor Company Toshiba Corporation Yokohama 235-8522 Japan Computational Materials Science Center National Institute for Materials Science Tsukuha 305-0047 Japan Nanotechnology Research Laboratories Waseda University Tokyo 169-0041 Japan

ISBN: (纸本)9781566775700

Ionicity has been raised as an important factor in discussing defect formation in Hf-based oxides. It has been elucidated from our first-principles calculations, that the stability of defects is dominated by Coulomb interactions between charged defects and surrounding ions. For instance, the formation energy of positively charged oxygen vacancies (Vo+2) is markedly decreased when they are coupled with substitutional N atoms at O sites, as the nominal charges of N3- are negatively greater than those of the oxygen ions O2-. Our computational results have further revealed that the ionic character of Hf causes generation of a low-lying Si dangling bond level in Si doped HfSiOx. These results suggest that one must take into account the ionicity of the Hf-based compounds, which possess totally different properties from the conventional gate insulator SiO2 in terms of defect formation. © The Electrochemical Society.

关键词： Calculations

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Phase Transformation Barrier Modulation of CsPbI3 Films Via PbI3− Complex for Efficient All-Inorganic Perovskite Photovoltaics

SSRN

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SSRN 2022年

作者： Qiu, Zhiwen Wang, Feng Wang, Chenyue Zhu, Cheng Wang, Hao Chen, Qi Chen, Yihua Zhang, Yu Guo, Zhenyu Li, Nengxu Zai, Huachao Vicent-Luna, José Manuel Tao, Shuxia Zhou, Huanping School of Materials Science and Engineering Peking University Beijing100871 China Department of Materials Science and Engineering Beijing Institute of Technology Beijing100081 China Zhangjiang Laboratory Shanghai Advanced Research Institute Chinese Academy of Sciences 239 Zhangheng Road Shanghai201204 China Department of Applied Physics Center for Computational Energy Research Department of Applied Physics Eindhoven University of Technology Eindhoven5600 MB Netherlands

Cesium lead iodide (CsPbI3) has gained great attention due to its thermal stability and appropriate bandgap (≈1.73 eV) at black (γ) phase potentially suitable for tandem solar cells. However, it is challenging to obtain CsPbI3 film with desired black phase. Herein, we fabricate kinetically favorable γ-CsPbI3 thin films by stoichiometry modulation, where in-situ 2D GIWAXS measurement was innovatively performed to illustrate the phase transition process of the precursor films, to aid a full picture study on the entire film evolution process. Conceptually different from introducing other extrinsic species, the cogenetic doping by excessive cesium iodide is found to tailor energy barriers for phase transformations during both the film formation and ageing process simultaneously. During film growth, excessive CsI affects the formation of Pb−I complex in the precursor solution, which facilitates the δ to γ phase transformation. Also, the Cs-rich resultant film could suppress γ to δ phase transformation. The corresponding CsPbI3 solar cells deliver a PCE of 16.68% without performance loss at continuous maximum power point output (MPP) for ~175 h under continuous illumination in a N2 glovebox. This work highlights the importance of precursors chemistry and provides guidelines to adjust the phase transformation barrier in CsPbI3 films without any foreign additives. © 2022, The Authors. All rights reserved.

关键词： Iodine compounds

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Ab Initio MO Studies of the Weak Interaction in Cu-Histamine-Tyrosine Complex as an Model of Pseudoazurin M16Y Mutant

Ab Initio MO Studies of the Weak Interaction in Cu-Histamine...

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2007年全国核反应会暨生物物理与核物理学科交叉前沿研讨会

作者： Umpei Nagashima Toshio Watanabe Takamitsu Kohzuma Yoshiko Uchida Osamu Yamauchi Research Institute for Computational Science National Institute of Advanced Industrial Science and Technology 1-1-1 Umezono Tsukuba Ibaraki 305-8568 Japan Research Institute for Computational Science National Institute of Advanced Industrial Science and Technology 1-1-1 Umezono Tsukuba Ibaraki 305-8568 Japan Institute of Applied Beam Science Ibaraki University 2-1-1 Bunkyo Mito Ibaraki 310-8512 Japan Institute of Applied Beam Science Ibaraki University 2-1-1 Bunkyo Mito Ibaraki 310-8512 Japan Faculty of Engineering Kansai University 2-1-1 Ryozenji-cho Takatsuki Osaka 569-1095 Japan

Noncovalent weak interactions play important roles in biological *** bonding and aromatic ring stacking interactions are well established weak interaction in the structure and function of proteins and nucleic ***,the biological significance of a weak interaction between metal ion coordinated imidazole ring and the phenyl ring of a phenylalanine residue has been found in plastocyanin from fern *** reported the spectroscopic and electrochemical studies of the M16F mutant of a blue copper protein,

关键词： Ab Initio MO Studies of the Weak Interaction in Cu-Histamine-Tyrosine Complex as an Model of Pseudoazurin M16Y Mutant Model

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Few-photon single ionization of cold rubidium in the over-the-barrier regime

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Physical Review A 2023年第3期107卷 033114-033114页

作者： Huanyu Ma Xincheng Wang Linxuan Zhang Zhihan Zou Junyang Yuan Yixuan Ma Rujin Lv Zhenjie Shen Tianmin Yan Matthias Weidemüller Difa Ye Yuhai Jiang Center for Transformative Science and School of Physical Science and Technology ShanghaiTech University Shanghai 201210 China Shanghai Advanced Research Institute Chinese Academy of Sciences Shanghai 201210 China School of Future Technology University of Chinese Academy of Sciences Beijing 100049 China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing 100088 China Graduate School China Academy of Engineering Physics Beijing 100193 China Physikalisches Institut Universität Heidelberg Im Neuenheimer Feld 226 69120 Heidelberg Germany

Photoionization of rubidium atoms cooled in a magneto-optical trap, characterized by the coexistence of the ground 5S1/2 and excited 5P3/2 states, is investigated experimentally and theoretically with the 400-nm femtosecond laser pulses at intensities of I=(3×109)–(4.5×1012) W/cm2. The recoil-ion momentum distribution (RIMD) of Rb+ exhibits rich ringlike structures and their energies correspond to one-photon ionization of the 5P3/2 state and two-photon and three-photon ionizations of the 5S1/2 state, respectively. With increasing I, the dips near zero momentum (NZM) in the experimental RIMDs become shallow dramatically and their peaked Rb+ momenta ionized from the 5P3/2 state move obviously toward zero while the peaks from the 5S1/2 state do not shift. In addition, the ion-yield ratio of the 5S1/2 state to the 5P3/2 state varies from I to I1.5 as I increases. These features indicate a transition from perturbative ionization to strongly perturbative ionization for the 5P3/2 state. Numerical simulations by solving the time-dependent Schrödinger equation (TDSE) can qualitatively explain the measurements of the RIMD, photoion angular distributions, and ion-yield ratio. However, some discrepancies still exist, especially for the NZM dip, which could stem from the electron-electron correlation that is neglected in the present TDSE simulations since we have adopted the single-active-electron approximation.

关键词： Atomic & molecular processes in external fields Multiphoton or tunneling ionization & excitation Single- and few-photon ionization & excitation

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Enhancing performance of polymer-based microchannel heat exchanger with nanofluid: A computational fluid dynamics-artificial neural network approach

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South African Journal of Chemical Engineering 2023年 46卷 361-375页

作者： Kamsuwan, Chaiyanan Wang, Xiaolin Seng, Lee Poh Xian, Cheng Kai Piemjaiswang, Ratchanon Piumsomboon, Pornpote Manatura, Kanit Kaewbumrung, Mongkol Pratumwal, Yotsakorn Otarawanna, Somboon Chalermsinsuwan, Benjapon Fuels Research Center Department of Chemical Technology Faculty of Science Chulalongkorn University Bangkok 10330 Thailand School of Engineering The Australian National University Canberra 2601 ACT Australia Department of Mechanical Engineering Faculty of Engineering National University of Singapore 9 Engineering Drive 1 117576 Singapore Environmental Research Institute Chulalongkorn University Bangkok 10330 Thailand Center of Excellence on Petrochemical and Materials Technology Chulalongkorn University Bangkok 10330 Thailand Department of Mechanical Engineering Faculty of Engineering at Kamphaeng Saen Kasetsart University Kamphaeng Saen Campus Nakhon Pathom 73140 Thailand Department of Mechanical Engineering Faculty of Engineering and Architecture Rajamangala University of Technology Suvarnabhumi (Huntra Campus) Phranakhon Si Ayutthaya 13000 Thailand National Metal and Materials Technology Center National Science and Technology Development Agency Pathum Thani 12120 Thailand Advanced Computational Fluid Dynamics Research Unit Chulalongkorn University Bangkok 10330 Thailand

Polymer-based heat exchangers can offer a promising solution for environmental sustainability due to their low energy consumption. The incorporation of microchannels and nanofluids further enhances the heat transfer performance of these heat exchangersIn this study, a polymer-based microchannel heat exchanger combined with nanofluid is simulated through the integration of an artificial neural network predictive model and a three-dimensional computational fluid dynamics model. This study unveils an advanced calculation that integrates artificial intelligence and readily-available computational software provided as the advanced calculation system. A statistical mathematics response surface method which data is used for correlating the calculation model is applied to obtain the design parameters between operating conditions and for optimal performance. The optimized results reveal that polymer-based microchannel heat exchanger combined with nanofluid is a promising innovation. The heat transfer improvement achieved a 12 % increase in the overall heat transfer coefficient by using TiO₂/Water compared to Water. Moreover, a 1.03 performance index is obtained when CuO/Water nanofluid is used, a 66 horizontal parallel connecting of the polymer-based microchannel heat exchanger shows that the equipment can afford the same heat transfer performance of the metal-based microchannel heat exchanger in TiO₂/Water nanofluid usage and implying a balance between heat transfer enhancement and energy consumption. © 2023 The Author(s)

关键词： Artificial neural network computational fluid dynamics Heat exchanger Nanofluid Performance optimization Polymer-based microchannel

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Intrinsic magnetic moment on (0001) surfaces of rhombohedral graphite

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Physical Review B 2010年第16期81卷 161403(R)-161403(R)页

作者： Minoru Otani Mikito Koshino Yoshiteru Takagi Susumu Okada Research Institute for Computational Sciences National Institute of Advanced Industrial Science and Technology (AIST) Tsukuba 305-8568 Japan Japan Science and Technology Agency CREST 5 Sanbancho Chiyoda-ku Tokyo 102-0075 Japan Department of Physics Tokyo Institute of Technology 2-12-1 Oh-okayama Meguro-ku Tokyo 152-8551 Japan Graduate School of Pure and Applied Sciences and Center for Computational Sciences University of Tsukuba 1-1-1 Tennodai Tsukuba 305-8571 Japan

We study electronic structure of the (0001) surfaces of graphite with a rhombohedral stacking arrangement by performing the first-principles total-energy calculations based on the density functional theory. We find that ferrimagnetic spin polarization occurs on the (0001) surfaces of rhombohedral graphite. Detailed analyses of energy bands, spin densities, and wave-function distribution unequivocally reveal the nature of the ferrimagnetic spin polarization, which is associated with the peculiar surface-localized state that possesses the same characteristics as the edge-localized states of graphite flakes.

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Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer 1

Novel linear algebraic theory and one-hundred-million-atom q...

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1st International Workshop on computational science and Engineering, IWCSE 2013

作者： Hoshi, Takeo Sogabe, Tomohiro Miyata, Takafumi Lee, Dongjin Zhang, Shao-Liang Imachi, Hiroto Kawai, Yoshifumi Akiyama, Yohei Yamazaki, Keita Yokoyama, Seiya Department of Applied Mathematics and Physics Tottori University Koyama Minami Tottori680-8550 Japan 5 Sanbancho Chiyoda-ku Tokyo102-0075 Japan Graduate School of Information Science and Technology Aichi Prefectural University 1522-3 Ibaragabasama Kumabari Nagakute-cho Aichi-gun Aichi480-1198 Japan Department of Computational Science and Engineering Nagoya University Furo-cho Chikusa-ku Nagoya464-8603 Japan Center for Research and Development of Higher Education University of Tokyo Bunkyo-ku Tokyo113-8656 Japan

The present paper gives a review of our recent progress and latest results for novel linear-algebraic algorithms and its application to large-scale quantum material simulations or electronic structure calculations. The algorithms are Krylov-subspace (iterative) solvers for generalized shifted linear equations, in the form of (zS-H)x = b, in stead of conventional generalized eigen-value equation. The method was implemented in our order-N calculation code ELSES (http://***/) with modelled systems based on ab initio calculations. The code realized one-hundred-million-atom, or 100-nm-scale, quantum material simulations on the K computer in a high parallel efficiency with up to all the built-in processor cores. The present paper also explains several methodological aspects, such as use of XML files and 'novice' mode for general users. A sparse matrix data library in our real problems (http://***/matrix/) was prepared. Internal eigen-value problem is discussed as a general need from the quantum material simulation. The present study is a interdisciplinary one and is sometimes called 'Application-Algorithm-Architecture co-design'. The co-design will play a crucial role in exa-scale scientific computations. © Copyright owned by the author(s) under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike Licence.

关键词： Iterative methods

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Self-assembled ultrafine CsPbBr_(3) perovskite nanowires for polarized light detection

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science China Materials 2021年第9期64卷 2261-2271页

作者： Zixing Peng Dandan Yang Bozhao Yin Xin Guo Shuang Li Qiuqiang Zhan Xiudi Xiao Xiaofeng Liu Zhiguo Xia Zhongmin Yang Jianrong Qiu Guoping Dong State Key Laboratory of Luminescent Materials and Devices Guangdong Provincial Key Laboratory of Fiber Laser Materials and Applied Techniques and Guangdong Engineering Technology Research and Development Center of Special Optical Fiber Materials and DevicesSouth China University of TechnologyGuangzhou 510640China Centre for Optical and Electromagnetic Research South China Academy of Advanced OptoelectronicsSouth China Normal UniversityGuangzhou 510006China Key Laboratory of Renewable Energy Guangdong Key Laboratory of New and Renewable Energy Research and DevelopmentGuangzhou Institute of Energy ConversionChinese Academy of SciencesGuangzhou 510640China School of Materials Science and Engineering Zhejiang UniversityHangzhou 310027China College of Optical Science and Engineering State Key Laboratory of Modern Optical InstrumentationZhejiang UniversityHangzhou 310027China

One-dimensional(1D)metal halide perovskite nanowire(NW)arrays with high absorption efficiency,emission yield and dielectric constants,as well as anisotropic optoelectronic properties have found applications in energy harvesting,flexible electronics,and biomedical imaging ***,a modified two-step solvothermal method is developed for the synthesis of self-assembled cubic CsPbBr_(3) NW *** method provides facile access to continuous and uniform ultrafine perovskite NWs and well-aligned pure perovskite NW arrayed *** excitation at 365 nm,the CsPbBr_(3) NWs give a strong blue emission observable to the naked *** CsPbBr_(3) NWs also exhibit strong two-photon excited luminescence under the irradiation with an 800 nm pulse *** rotating the polarization angle of the 800 nm laser,strong polarization dependence with a polarization degree up to~0.49 is demonstrated in the selfassembled CsPbBr_(3) NW array,although the CsPbBr_(3) NWs have an isotropic cubic *** on density functional theory(DFT)calculations,this polarization-dependent emission is correlated with the anisotropic charge density distribution of the perovskite *** findings suggest that the ultrafine CsPbBr_(3) NWs with a well-defined self-assembled architecture could be applied as next-generation polarizationsensitive photoelectronic detection materials.

关键词： ultrafine perovskite nanowires self-assembly perovskite nanowire array anisotropy polarization-sensitive detection

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Effect of the Stark shift on the low-energy interference structure in strong-field ionization

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Physical Review A 2021年第5期103卷 053105-053105页

作者： Weifeng Yang Jie Li Wenbin Jia Hongdan Zhang Xiwang Liu Ming Zhu Xiaohong Song Jing Chen Research Center for Advanced Optics and Photoelectronics Department of Physics College of Science Shantou University Shantou Guangdong 515063 China Institute of Mathematics Shantou University Shantou Guangdong 515063 China MOE Key Laboratory of Intelligent Manufacturing Technology Shantou University Shantou Guangdong 515063 China HEDPS Center for Applied Physics and Technology Peking University Beijing 100084 China Institute of Applied Physics and Computational Mathematics P.O. Box 8009 Beijing 100088 China

An improved quantum trajectory Monte Carlo method including the Stark shift of the initial state, Coulomb potential, and multielectron polarization-induced dipole potential is adopted to revisit the origin of the low-energy interference structure in the photoelectron momentum distribution of the xenon atom subjected to an intense laser field, and resolve the different contributions of these three effects. We found that the Stark shift plays an essential role on the low-energy interference structure, which moves the ringlike constructive interference structure to the lower momentum region. The formation of the low-energy interference structure is a result of the combined effects of Stark shift, laser, and Coulomb fields, while the multielectron polarization mainly enhance the probability of the low energy photoelectron spectrum. Our finding provides insight into the electron dynamics of atoms and molecules when driven by the intense laser fields.

关键词： Atomic & molecular processes in external fields Multiphoton or tunneling ionization & excitation

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Corrigendum to "Mechanism of protein desorption from 4-mercaptoethylpyridine resins by arginine solutions" [J. Chromatogr. A 1373 (2014) 141-148]

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Journal of chromatography. A 2018年 1532卷 257-258页

作者： Atsushi Hirano Takuya Maruyama Kentaro Shiraki Tsutomu Arakawa Tomoshi Kameda Nanosystem Research Institute National Institute of Advanced Industrial Science and Technology (AIST) Tsukuba Ibaraki 305-8562 Japan. Institute of Applied Physics University of Tsukuba Tsukuba Ibaraki 305-8573 Japan. Alliance Protein Laboratories San Diego CA 92121 USA. Computational Biology Research Center National Institute of Advanced Industrial Science and Technology (AIST) Koto Tokyo 135-0064 Japan. Electronic address: kameda-tomoshi@aist.go.jp.

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