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Ab initio procedure for constructing effective models of correlated materials with entangled band structure

Physical Review B 2009年第15期80卷 155134-155134页

作者： Takashi Miyake Ferdi Aryasetiawan Masatoshi Imada Research Institute for Computational Sciences AIST Tsukuba 305-8568 Japan Japan Science and Technology Agency CREST Kawaguchi 332-0012 Japan Graduate School of Advanced Integration Science Chiba University Chiba 263-8522 Japan Department of Applied Physics University of Tokyo Hongo Tokyo 113-8656 Japan

In a previous work [Phys. Rev. B 77, 085122 (2008)], a procedure for constructing low-energy models of electrons in solids was proposed. The procedure starts with dividing the Hilbert space into two subspaces: the low-energy part (“d space”) and the rest of the space (“r space”). The low-energy model is constructed for the d space by eliminating the degrees of freedom of the r space. The thus derived model contains the strength of electron correlation expressed by a partially screened Coulomb interaction, calculated in the constrained random-phase approximation (cRPA), where screening channels within the d space, Pd, are subtracted. One conceptual problem of this established downfolding method is that for entangled bands it is not clear how to cut out the d space and how to distinguish Pd from the total polarization. Here, we propose a simple procedure to overcome this difficulty. The d space is defined to be an isolated set of bands generated from a set of maximally localized Wannier basis, which consequently defines Pd. The r subspace is constructed as the complementary space orthogonal to the d subspace, resulting in two sets of completely disentangled bands. Using these disentangled bands, the effective parameters of the d space are uniquely determined by the cRPA method. The method is successfully applied to 3d transition metals.

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Proceedings of The 28th Annual Meeting of the Japan Human Cell Society 23 August 2009 Tsukuba, Ibaraki, Japan Abstracts

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HUMAN CELL 2010年第3期23卷 A1-A8页

作者： [Anonymous] Division of Gastroenterology University of Tsukuba Graduate School of Comprehensive Human Sciences Japan Laboratory of Rare Disease Biospecimen Department of Disease Bioresources Research National Institute of Biomedical Innovation Japan Cell Engineering Division RIKEN BioResource Center Japan Department of Cell Modulation Institute of Molecular Embryology and Genetics (IMEG) Kumamoto University Japan National Institute of Biomedical Innovation Department of Disease Bioresource Research Office of Policy and Ethics Research Laboratory of Rare Disease Biospecimen Japan Frontier Research Center Tokyo Institute of Technology Japan Department of Reproductive Biology National Research Institute for Child Health and Development Japan Stem Cell Bank Section Center for Stem Cell Biology and Regenerative Medicine The Institute of Medical Science The University of Tokyo Tokyo Japan Institute of Cell Biology Ishiwata Hospital Japan Ishiwata Obstet. and Gynecol Hospital Japan Department of Developmental of Regenerative Dentistry School of Life Dentistry at Tokyo The Nippon Dental University Japan Department of Developmental of Regenerative Dentistry Japan School of medicine The Jikei University Japan Central Clinic Japan Kuroda Hospital Japan ALOKA Co. Ltd. Japan Laboratory of Regenerative Medical Sciences School of Life Dentistry at Tokyo The Nippon Dental University Japan Department of Pathology Section of Oncopathology and Regenerative Biology Japan Laboratory of Regenerative Medical Sciences Japan Section of Neurosurgery Department of Clinical Neuroscience Faculty of medicine University of Miyazaki Japan The Institute for Advanced Reproductive Medical Technology Japan Department of Urology Yokohama City University Graduate School of Medicine Japan The Jkei University Japan Research Center for Odontology The Nippon Dental University School of Life Dentistry at Tokyo Japan Cytopathology and Gynecology Osaka Cancer Prevention and Detection Center Osaka Central Laboratory O

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Terahertz responses of near self-complementary metallic checkerboard patterns

Terahertz responses of near self-complementary metallic chec...

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International Conference on Infrared and Millimeter Waves

作者： K. Takano F. Miyamaru K. Akiyama Y. Chiyoda H. Miyazaki M. W. Takeda Y. Abe Y. Tokuda H. Ito M. Hangyo Institute of Laser Engineering Osaka University Osaka Japan Department of Physics Shinsyu University Nagano Japan PRESTO Japan Science and Technology Agency Sendai Japan Advanced Technology Research and Development Center Mitsubishi Electric Corporation Limited Hyogo Japan Department of Applied Physics University of Tohoku Sendai Japan Graduate School of Engineering University of Tohoku Sendai Japan RIKEN Sendai Japan

Characteristics of near self-complementary metallic checkerboard patterns (MCPs) are discussed in this paper. It is found that the terahertz transmission spectra critically depend on whether the metal squares contact each other or not. This means that a small structural change induces a large change of the spectra. This property will be used for sensors, terahertz modulators, etc.

关键词： Physics Printers Frequency Microscopy Laser theory research and development Ink Submillimeter wave measurements Electromagnetic measurements Time domain analysis

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Unconventional Ferroelectric Transition in the Multiferroic Compound TbMnO3 Revealed by the Absence of an Anomaly in c-Polarized Phonon Dispersion

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Physical Review Letters 2009年第24期102卷 247602-247602页

作者： R. Kajimoto H. Sagayama K. Sasai T. Fukuda S. Tsutsui T. Arima K. Hirota Y. Mitsui H. Yoshizawa A. Q. R. Baron Y. Yamasaki Y. Tokura Neutron Technology Research & Development Center Quantum Beam Science Directorate Japan Atomic Energy Agency Tokai Ibaraki 319-1195 Japan Institute of Multidisciplinary Research for Advanced Materials Tohoku University Sendai 980-8577 Japan Neutron Science Laboratory Institute for Solid State Physics University of Tokyo Tokai Ibaraki 319-1106 Japan Synchrotron Radiation Research Center Quantum Beam Science Directorate Japan Atomic Energy Agency Sayo Hyogo 679-5148 Japan Japan Synchrotron Radiation Research Institute SPring-8 Sayo Hyogo 679-5198 Japan Quantum Order Research Group SPring-8/RIKEN Sayo Hyogo 679-5148 Japan Materials Dynamics Laboratory SPring-8/RIKEN Sayo Hyogo 679-5148 Japan Department of Applied Physics University of Tokyo Bunkyo-ku Tokyo 113-8656 Japan

TbMnO3 exhibits a spontaneous electric polarization along c concomitantly with a spiral spin ordering modulated along b below TC=28 K. We have performed inelastic x-ray scattering measurements on a single crystal of TbMnO3 to clarify whether phonon anomalies related to the ferroelectricity exist. We measured transverse modes, especially the Mn-O-Mn bending mode polarized along c and propagating along b, which we expect is most relevant to the ferroelectricity. However, no anomaly was found in the phonon dispersion below 50 meV across TC. The present result suggests that the mechanism of ferroelectricity in TbMnO3 is different from that of a conventional displacive-type ferroelectric. The weak coupling between electric polarization and lattice in TbMnO3 strongly suggests that the ferroelectricity is mainly derived from the spiral spin ordering.

关键词： Ferroelectricity

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Unconventional electronic reconstruction in undoped (Ba,Sr)Fe2As2 across the spin density wave transition

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Physical Review B 2009年第17期80卷 174510-174510页

作者： M. Yi D. H. Lu J. G. Analytis J.-H. Chu S.-K. Mo R.-H. He M. Hashimoto R. G. Moore I. I. Mazin D. J. Singh Z. Hussain I. R. Fisher Z.-X. Shen Stanford Institute for Materials and Energy Sciences SLAC National Accelerator Laboratory 2575 Sand Hill Road Menlo Park California 94025 USA Geballe Laboratory for Advanced Materials Departments of Physics and Applied Physics Stanford University Stanford California 94305 USA Stanford Synchrotron Radiation Lightsource SLAC National Accelerator Laboratory 2575 Sand Hill Road Menlo Park California 94025 USA Advanced Light Source Lawrence Berkeley National Laboratory Berkeley California 94720 USA Center for Computational Materials Science Naval Research Laboratory Washington DC 20375 USA Materials Science and Technology Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831-6114 USA

Through a systematic high-resolution angle-resolved photoemission study of the iron pnictide compounds (Ba,Sr)Fe2As2, we show that the electronic structures of these compounds are significantly reconstructed across the spin density wave transition, which cannot be described by a simple folding scenario of conventional density wave ordering. Moreover, we find that LDA calculations with an incorporated suppressed magnetic moment of 0.5μB can match well the details in the reconstructed electronic structure, suggesting that the nature of magnetism in the pnictides is more itinerant than local, while the origin of suppressed magnetic moment remains an important issue for future investigations.

关键词： band structure barium compounds density functional theory high-temperature superconductors iron compounds magnetic moments photoelectron spectra spin density waves strontium compounds

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Study on the PAN carbon-fiber-innovation for modeling a successful R&D management

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Synthesiology 2009年第2期2卷 154-164页

作者： Nakamura, Osamu Ohana, Tsuguyori Tazawa, Masato Yokota, Shinji Shinoda, Wataru Itoh, Junji Evaluation Division AIST Tsukuba Central 2 Tsukuba 305-8568 Japan Advanced Manufacturing Research Institute AIST Tsukuba Central 5 Tsukuba 305-8565 Japan Materials Research Institute for Sustainable Development AIST Anagahora 2266-98 Shimoshidami Moriyama-ku Nagoya 463-8560 Japan Research and Innovation Promotion Office AIST Kasumigaseki 1-3-1 Chiyoda-ku 100-8921 Japan Research Institute for Computational Sciences AIST Tsukuba Central 2 Tsukuba 305-8568 Japan Science and Technology Promotion Bureau Nagasaki Prefectural Government 2-13 Edo-machi Nagasaki 850-8570 Japan AIST Board of Trustees AIST Tsukuba Central 2 Tsukuba 305-8568 Japan

We have investigated the processes of invention of PAN (Polyacrylonitrile) carbon fiber and its technology transfer to private companies. From this investigation and analysis, we have found a new R&D management model, named "excited-oscillation model". This model suggests that both the top-down management and the personal motivation should be in phase and synergetic with each other. In this paper, the results and concept of the above model are described in detail.

关键词： Innovation model Management PAN-based carbon fiber technology transfer

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Effect of Acid Washing for Residual Transition Meal in Iron Phthalocyanine-Based Carbon Alloy Catalysts

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ECS Meeting Abstracts 2009年第37期MA2009-02卷

作者： Masaki Kobayashi Hideharu Niwa Makoto Saito Yoshihisa Harada Masaharu Oshima Hironori Ofuchi Kiyoyuki Terakura Takashi Ikeda Yuka Koshigoe Jun-ichi Ozaki Seizo Miyata The University of Tokyo Department of Applied Chemistry School of Engineering University of Tokyo Japan Synchrotron Radiation Research Institute Japan Advanced Institute of Science Technology Japan Atomic Energy Agency Gunma University New Energy and Industrial Technology Development Organization

Abstract not Available.

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No. 5Vol 42, No. 4, pp. 313–318, 2008A New Water-in-Powder technology A Novel Structure for Creating Unique Cosmetic Products

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International Journal of Cosmetic science 2009年第5期31卷

作者： K. Igarashi K. Sagara J. Egawa Department of Pure and Applied Chemistry Faculty of Science and Technology Tokyo University of Science 2641 Yamazaki Noda 27&8510 Makeup Products Development Laboratories Advanced Cosmetic Research Laboratories Research Laboratories KOSE Corporation 48-18 Sakae-cho Kita-ku Tokyo 114-0005 Japan

A Water-in-Powder cosmetic is one encapsulating a large amount of water with powders. In this study we explain why the cosmetic is possible. First we focused on hydrophilic and hydrophobic balance of nano-sized powder surface. We looked into the surface state of powders with the gas adsorption test and discovered the functional powders that have the optimized balance of hydrorepellency due to fractal surface and hydrophilicity due to free hydroxyl groups. By using this material, we created a new powder technology that can encapsulate a large quantity of water stably. We also looked into how the powders encapsulated water by observation with wet-SEM and how the encapsulated water is stabilized by measuring water mobility with 1 7Q-M\IJR As a result, we developed a new technology with water and powder. By encapsulating a large amount of water, we achieved a cosmetic with many unique characteristics : the powder cosmetic can change into liquid by application of friction on skin, it gives us comfort in use and provides a watery, cool feel. It also provides excellent makeup function by spreading smoothly on skin to form a uniform makeup coating. Keywords: water-in-powder, hydrorepellency, hydrophilicity, fractal, encapsulate, technology

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Construction of virtual low-noise space in noisy agricultural facility for safety and comfort

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Engineering in Agriculture, Environment and Food 2008年第2期1卷 77-83页

作者： Shiigi, Tomowo Kondo, Naoshi Ninomiya, Kazunori Kurita, Mitsutaka Nishi, Takao Namba, Kazuhiko Shimizu, Hiroshi Nishizu, Takahisa Graduate School of Science and Engineering Ehime University Japan Graduate School of Agriculture Kyoto University Japan Technology Development Department S.I.Seiko Co.Ltd. Matsuyama Shi Takaoka cho 66 Ehime Japan Research Institute of Intelligent Systems National Institute of Advanced Industrial Science and Technology Japan Okayama University Japan Faculty of Applied Biological Sciences Gifu University Japan

Many types of agricultural facilities have been constructed at many places around the world. Although most of the operations are mechanized at these facilities, high noise from mechanical systems often prevents operators from discharging their duties efficiently and results in an unsafe environment. Virtual low-noise space is defined as the space required by operators in order to smoothly communicate in a high-noise environment, i.e., they feel as though they are working in a low-noise environment. The virtual low-noise space has three functions: to reduce the noise around the operators' ears, to communicate by speech without noise, to recreate the audio image on the basis of the operators' mutual positions. In this research, virtual low-noise space was constructed using noise-canceling headphones, microphones, a TV camera, and computers.

关键词： Computer vision

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Chemical controllability of charge states of nitrogen-related defects in HfOxNy: First-principles calculations

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Physical Review B 2008年第16期77卷 165130-165130页

作者： N. Umezawa K. Shiraishi Y. Akasaka A. Oshiyama S. Inumiya S. Miyazaki K. Ohmori T. Chikyow T. Ohno K. Yamabe Y. Nara K. Yamada Advanced Electronic Materials Center National Institute for Materials Science Tsukuba 305-0044 Japan Graduate School of Pure and Applied Sciences University of Tsukuba Tsukuba 305-8571 Japan Leading Edge Process Development Center Tokyo Electron Ltd. Yamanashi 407-0912 Japan Department of Applied Physics University of Tokyo Tokyo 113-8656 Japan Semiconductor Company Toshiba Corporation Yokohama 235-8522 Japan Graduate School of Advanced Sciences of Matter Hiroshima University Hiroshima 739-8530 Japan Nanotechnology Research Laboratories Waseda University Tokyo 169-0041 Japan Computational Materials Science Center National Institute for Materials Science Tsukuba 305-0047 Japan Semiconductor Leading Edge Technology Inc. Tsukuba 305-8569 Japan

Relative stabilities of nitrogen-related defects in HfOxNy have been extensively studied in terms of formation energies by using first-principles calculations. We have found that the two oxygen vacancies coupled with two substitutional nitrogen atoms at oxygen sites is the predominant defect in a low oxygen chemical potential (μO) with doubly positive [(NO)2(VO)2]+2 and neutral [(NO)2(VO)2]0 forms for the p-type and n-type silicon substrates, respectively. On the other hand, the negatively charged substitutional nitrogen [(NO)2]−2 predominates in a higher μO condition. A neutral defect, [(NO)2VO]0, is found to be stabilized in the midregion of μO, which indicates that the oxygen partial pressure is an important factor to control fixed charges that cause malfunction in HfOxNy-based devices. An electron counting concept is shown to be valid to predict the stable forms of the defects.

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