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Quantum Theory of Shapes and Properties in Nano-and Bio-Materials : Computational Physics Approach

Research Project

Project/Area Number 16310083
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Nanomaterials/Nanobioscience
Research InstitutionUniversity of Tsukuba

Principal Investigator

OSHIYAMA Atsushi  University of Tsukuba, Graduate School of Pure and Applied Sciences, Professor, 大学院数理物質科学研究科, 教授 (80143361)

Co-Investigator(Kenkyū-buntansha) SHIRAISHI Kenji  University of Tsukuba, Graduate School of Pure and Applied Sciences, Associate Professor, 大学院数理物質科学研究科, 助教授 (20334039)
BOERO Mauro  University of Tsukuba, Graduate School of Pure and Applied Sciences, Associate Professor, 大学院数理物質科学研究科, 助教授 (40361315)
OKADA Susumu  University of Tsukuba, Graduate School of Pure and Applied Sciences, Associate Professor, 大学院数理物質科学研究科, 助教授 (70302388)
Project Period (FY) 2004 – 2006
Project Status Completed (Fiscal Year 2006)
Budget Amount *help
¥15,800,000 (Direct Cost: ¥15,800,000)
Fiscal Year 2006: ¥3,000,000 (Direct Cost: ¥3,000,000)
Fiscal Year 2005: ¥3,000,000 (Direct Cost: ¥3,000,000)
Fiscal Year 2004: ¥9,800,000 (Direct Cost: ¥9,800,000)
Keywordsnano-material / bio-material / quantum theory / electron state / nano-shape / density functional theory / Car-Parrinello molecular dynamics / computational science / Car-Parrinello分子動力学法 / Car-Parrinello法 / 密度汎関数法
Research Abstract

We have made two contributions regarding developments of methodology in computational sciences. First, we have developed a new code for real-space density-functional calculations in which all the quantities are computed on grid points introduced in real space. This scheme is suitable for large-scale quantum-theoretical total-energy electronic-structure calculations. In the next-generation supercomputers where large-scale parallel processors are unavoidable, our real-space code is expected to be powerful since all-to-all communications such as fast-fourier-transform are unnecessary. We have applied this scheme to an issue of determination of atomic structures of defects in semiconductors. Second, we have combined Car-Parrinello molecular-dynamics method to the meta-dynamics scheme so that we have got a new scheme which enables us to identify reaction paths and corresponding free-energy barriers. This scheme has been applied to an issue of proton transfer in proteins.
Using those quantum-theoretical approaches, we have obtained following accomplishments in the field of materials science. (1) Structural determination of vacancies, identification of induced electronic deep levels, and clarification of atomic-diffusion mechanisms in SiO_2 and HfO_2 which are extremely important in Si technology. (2) Proposal for possible growth of Si nanocrystal in SiO_2 by laser irradiation. (3) Prediction of new properties including occurrence of magnetism in carbon nano-shuttlecocks. (4) Determination of structure of carbon nanotubes on metal and semiconductor surfaces, and predictions of property changes due to chemical-bond formation. (5) Proposal of new proton pathways thorough peptide bonds in cytochrome c oxidase.
It is clarified through these calculations that nano-meter-scale structures or nanoshapes are crucial in electronic properties.

Report

(4 results)
  • 2006 Annual Research Report   Final Research Report Summary
  • 2005 Annual Research Report
  • 2004 Annual Research Report
  • Research Products

    (79 results)

All 2006 2005 2004 Other

All Journal Article (76 results) Book (3 results)

  • [Journal Article] Enol-to-Keto Tautomerism of Peptide Groups2006

    • Author(s)
      K.Kamiya, M.Boero, K.Shiraishi, A.Oshiyama
    • Journal Title

      J. Phys. Chem B 110

      Pages: 4443-4450

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] First-principle Molecular Dynamics Study of Bond Disruption and Formation in SiO_2 upon Irradiation2006

    • Author(s)
      M.Boero, A.Oshiyama, P.L.Silvestrelli, K.Murakami
    • Journal Title

      Physica B 376-377

      Pages: 945-950

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Journal Article] Real-space Density-Functional Cal- culations for Si Divacancies with Large Size Supercell Models2006

    • Author(s)
      J.-I.Iwata, A.Oshiyama, K.Shiraishi
    • Journal Title

      Physica B 376-377

      Pages: 196-199

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Unique Behavior of F-centers in High-k Hf-based Oxides2006

    • Author(s)
      N.Umezawa, K.Shiraishi, T.Ohno, M.Boero, H.Watanabe, T.Chikyow, K.Torii, K.Yamabe, K.Yamada, Y.Nara
    • Journal Title

      Physica B 376-377

      Pages: 392-395

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Atomic and Electronic Structures of Carbon Nanotubes on Si(001) Stepped Surfaces2006

    • Author(s)
      S.Berber, A.Oshiyama
    • Journal Title

      Phys. Rev. Lett 96

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Journal Article] Enhanced Si and B diffusion in Smiconductir-Grade SiO_2 and the Effect of Strain on Diffusion2006

    • Author(s)
      M.Uematsu, H.Kageshima, S.Fukatsu, K.M.Itoh, K.Shiraishi, M.Otani, A.Oshiyama
    • Journal Title

      Thin Solid Films 508

      Pages: 270-270

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Modified Oxygen Vacancy Induced Fermi Level Pinning Model Extendable to P-Metal Pinning2006

    • Author(s)
      Y.Akasaka, G.Nakamura, K.Shiraishi, N.Umezawa, et al.
    • Journal Title

      Jpn. J. Appl. Phys. Part 2 45

    • NAID

      10018461127

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Oxygen-Vacancy-Induced Threshold Voltage Shifts in Hf-Related High-k Gate Stacks2006

    • Author(s)
      K.Shiraishi, K.Yamada, K.Torii, Y.Akasaka, K.Nakajima, M.Konno, T.Chikyow, H.Kitajima, T.Arikado, Y.Nara
    • Journal Title

      Thin Solid Films 508

      Pages: 305-305

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Journal Article] Theoretical Studies on the Physical Properties of Poly-Si and Metla Gates/HfO_2 related High-k Dielectric Interfaces2006

    • Author(s)
      K.Shiraishi, K.Torii, Y.Akasaka, T.Nakayama, T.Nakaoka, S.Miyazaki, T.Chikyow, K.Yamada, Y.Nara
    • Journal Title

      ECS Transactions 1

      Pages: 479-479

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Water Molecule Adsorption Properties on the BiVO_4 (100) Surface2006

    • Author(s)
      M.Oshikiri, M.Boero
    • Journal Title

      J. Phys. Chem. B 110

      Pages: 9188-9188

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Ferromagnetic Spin Ordering on Carbon Nanotubes with Topological Line Defects2006

    • Author(s)
      S.Okada, K.Nakada, K.Kuwabara, K.Daigoku, T.Kawai
    • Journal Title

      Phys. Rev. B 74

      Pages: 12142-12142

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Journal Article] Enol-to-Keto Tautomerism of Peptide Groups2006

    • Author(s)
      K.Kamiya, M.Boero, K.Shiraishi, A.Oshiyama
    • Journal Title

      J.Phys.Chem B 110

      Pages: 4443-4450

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary 2005 Annual Research Report
  • [Journal Article] First-principle Molecular Dynamics Study of Bond Disruption and Formation in SiO2 upon Irradiation2006

    • Author(s)
      M.Boero, A.Oshiyama, P.L.Silvestrelli, K.Murakami
    • Journal Title

      Physica B

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Real-space Density-Functional Calculations for Si Deviancies with Large Size Supercell Models2006

    • Author(s)
      J.-I.Iwata, A.Oshiyama, K.Shiraishi
    • Journal Title

      Physica B

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Unique Behavior of F-centers in High-k Hf-based Oxides2006

    • Author(s)
      N.Umezawa, K.Shiraishi, T.Ohno, M.Boero, H.Watanabe, T.Chikyow, K.Torii, K.Yamabe, K.Yamada, Y.Nara
    • Journal Title

      Physica B

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Atomic and Electronic Structures of Carbon Nanotubes on Si(001) Stepped Surfaces2006

    • Author(s)
      S.Berber, A.Oshiyama
    • Journal Title

      Phys.Rev.Lett. 96

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Enhanced Si and B diffusion in Semiconductor-Grade SiO_2 and the Effect of Strain on Diffusion2006

    • Author(s)
      M.Uematsu, H.Kageshima, S.Fukatsu, K.M.Itoh, K.Shiraishi, M.Otani, A.Oshiyama
    • Journal Title

      Thin Solid Films 508

      Pages: 270-270

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Modified Oxygen Vacancy Induced Fermi Level Pinning Model Extendable to P-Metal Pinning2006

    • Author(s)
      Y.Akasaka, G.Nakamura, K.Shiraishi, N.Umezawa, et al.
    • Journal Title

      Jpn.J.Appl.Phys. Part 2, 45

    • NAID

      10018461127

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Theoretical Studies on the Physical Properties of Poly-Si and Metal Gates/HfO_2 related High-k Dielectric Interfaces2006

    • Author(s)
      K.Shiraishi, K.Torii, Y.Akasaka, T.Nakayama, T.Nakaoka, S.Miyazaki, T.Chikyow, K.Yamada, Y.Nara
    • Journal Title

      ECS Transactions 1

      Pages: 479-479

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Water Molecule Adsorption Properties on the BiVO_4 (100) Surface2006

    • Author(s)
      M.Oshikiri, M.Boero
    • Journal Title

      J.Phys.Chem.B 110

      Pages: 9188-9188

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Ferromagnetic Spin Ordering on Carbon Nanotubes with Topological Line Defects2006

    • Author(s)
      S.Okada, K.Nakada, K.Kuwabara, K.Daigoku, T.Kawai
    • Journal Title

      Phys.Rev.B 74

      Pages: 12142-12142

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Enol-to-Keto Tautomerism of Peptide Groups2006

    • Author(s)
      K.Kamiya, M.Boero, K.Shiraishi, A.Oshiyama
    • Journal Title

      J. Phys. Chem. B 110

      Pages: 4443-4443

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Reconstruction of Mono-Vacancies in Carbon Nanotubes : Atomic Relaxation vs. Spin Polarization2006

    • Author(s)
      S.Berber, A.Oshiyama
    • Journal Title

      Physica B 376-377

      Pages: 272-272

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Real-space Density-Functional Cal-culations for Si Divacancies with Large Size Super cell Models2006

    • Author(s)
      J.I.Iwata, A.Oshiyama, K.Shiraishi
    • Journal Title

      Physica B 376-377

      Pages: 196-196

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Unique Behavior of F-centers in High-k Hf-based Oxides2006

    • Author(s)
      N.Umezawa, K.Shiraishi, T.Ohno, M.Boero, H.Watanabe, T.Chikyow, K.Torii, K.Yamabe, K.Ymada, Y.Nara
    • Journal Title

      Physica B 376-377

      Pages: 392-392

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Enhances Si and B diffusion in Smiconductir-Grade SiO_2 and the Effect of Strain on Diffusion2006

    • Author(s)
      M.Uematsu, H.Kageshima, S.Fukatsu, K.M.Itoh, K.Shiraishi, M, Otani, A.Oshiyama
    • Journal Title

      Thin Solid Films 508

      Pages: 270-270

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Modified Oxygen Vacancy Induced Fermi Level Pinning Model Extendable to P-Metal Pinning2006

    • Author(s)
      Y.Akasaka, G.Nakamura, K.Shiraishi, N.Umezawa, K.Yamabe et al.
    • Journal Title

      Jpn. J. Appl. Phys. Part2 45

    • NAID

      10018461127

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical Studies on the Physical Properties of Poly-Si and Metla Gates/HfO_2 related High-K Dielectric Interfaces2006

    • Author(s)
      K.Shiraishi, K.Torii, Y.Akasaka, T.Nakayama, T.Nakaoka, S.Miyazaki, T.Chikyow, K.Yamada, Y.Nara
    • Journal Title

      ECS Transactions 1

      Pages: 479-479

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Water Molecule Adsorption Properties on the BiVO_4(100)Surface2006

    • Author(s)
      M.Oshikiri, M.Boero
    • Journal Title

      J. Phys. Chem. B 110

      Pages: 9188-9188

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Atomic and Electronic Structures of Carbon Nanotubes on Si(001) Stepped Surfaces2006

    • Author(s)
      S.Berber, A.Oshiyama
    • Journal Title

      Phys.Rev.Lett. (In press)

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Free Energy Molecular Dynamics Simulations of Pulsed-Laser-Irradiated SiO_22005

    • Author(s)
      M.Boero, A.Oshiyama, P.L.Silvestrelli, K.Murakami
    • Journal Title

      Appl. Phys. Lett 86

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] New Electron States that Float on semiconductor and Metal Surface2005

    • Author(s)
      S.Okada, Y.Enomoto, K Shiraishi, A.Oshiyama
    • Journal Title

      Surface Science 585

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Double-Metal-Ion/Single-Metal-Ion Mechanisms of the Cleavage Reaction of Ribozymes2005

    • Author(s)
      M.Boero, M.Tateno, K.Terakura, A.Oshiyama
    • Journal Title

      J. Chem. Theory and Computation 1

      Pages: 925-934

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Electronic Structure of Semiconducting Nanotubes Adsorbed on Metal Surfaces2005

    • Author(s)
      S.Okada, A.Oshiyama
    • Journal Title

      Phys. Rev. Lett. 95

    • NAID

      120007131628

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Energetics and Electronic Structures of Potassium Intercalated C60-Peapods2005

    • Author(s)
      S.Okada
    • Journal Title

      Phys. Rev. B 72

    • NAID

      120007131643

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Charge Localization in DNA Fibers2005

    • Author(s)
      F.L.Gervasio, A.Laio, M.Parrinello, M.Boero
    • Journal Title

      Phys. Rev. Lett. 94

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Effect of nitrogen on diffusion in silicon oxynitride2005

    • Author(s)
      M.Uematsu, H.Kageshima, K.Shiraishi
    • Journal Title

      Jpn. J. Appl. Phys. PART 1 44

      Pages: 7756-7756

    • NAID

      10016870318

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Role of nitrogen incorporation into Hf-based high-k gate dielectrics for termination of local current leakage paths2005

    • Author(s)
      H.Watanabe, S.Kamiyama, N.Umezawa, K.Shiraishi et al.
    • Journal Title

      Jap. J. Appl. Phys. PART 2 44

    • NAID

      10016856711

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method : Application to atoms from lithium to neon2005

    • Author(s)
      N.Umezawa, S.Tsuneyuki, T.Ohno, K.Shiraishi, T.Chikyow
    • Journal Title

      J. Chem. Phys 122

      Pages: 224101-224101

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] An ab initio-based approach to Ga adatom migration on GaAs(n 1 1)A-(001) non-planar surfaces2005

    • Author(s)
      T.Ito, K.Asano, T.Akiyama, K.Nakamura, K.Shiraishi, A.Taguchi
    • Journal Title

      Appl. Surf. Sci 244

      Pages: 178-178

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] First-principles studies of the intrinsic effect of nitrogen atoms on reduction in gate leakage current through Hf-based high-k dielectrics2005

    • Author(s)
      N.Umezawa, K.Shiraishi et al.
    • Journal Title

      Appl. Phys. Lett 86

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Free Energy Molecular Dynamics Simulations of Pulsed-Laser-Irradiated SiO22005

    • Author(s)
      M.Boero, A.Oshiyama, P.L.Silvestrelli, K.Murakami
    • Journal Title

      Appl.Phys.Lett 86

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] New Electron States that Float on semiconductor and Metal Surface2005

    • Author(s)
      S.Okada, Y.Enomoto, K.Shiraishi, A.Oshiyama
    • Journal Title

      Surface Science 585

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Double-Metal-Ion/Single-Metal-Ion Mechanisms of the Cleavage Reaction of Ribozymes2005

    • Author(s)
      M.Boero, M.Tateno, K.Terakura, A.Oshiyama
    • Journal Title

      J.Chem.Theory and Computation 1

      Pages: 925-934

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Electronic Structure of Semiconducting Nanotubes Adsorbed on Metal Surfaces2005

    • Author(s)
      S.Okada, A.Oshiyama
    • Journal Title

      Phys.Rev.Lett. 95

    • NAID

      120007131628

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary 2005 Annual Research Report
  • [Journal Article] Energetics and Electronic Structures of Potassium Intercalated C60-Peapods2005

    • Author(s)
      S.Okada
    • Journal Title

      Phys.Rev.B 72

    • NAID

      120007131643

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary 2005 Annual Research Report
  • [Journal Article] Charge Localization in DNA Fibers2005

    • Author(s)
      F.L.Gervasio, A.Laio, M.Parrinello, M.Boero
    • Journal Title

      Phys.Rev.Lett. 94

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Effect of nitrogen on diffusion in silicon oxynitride2005

    • Author(s)
      M.Uematsu, H.Kageshima, K.Shiraishi
    • Journal Title

      Jpn.J.Appl.Phys.PART 1 44

      Pages: 7756-7756

    • NAID

      10016870318

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Role of nitrogen incorporation into Hf-based high-k gate dielectrics for termination of local current leakage paths2005

    • Author(s)
      H.Watanabe, S.Kamiyama, N.Umezawa, K.Shiraishi et al.
    • Journal Title

      Jap.J.Appl.Phys.PART 2 44

    • NAID

      10016856711

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary 2005 Annual Research Report
  • [Journal Article] A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method : Application to atoms from lithium to neon2005

    • Author(s)
      N.Umezawa, S.Tsuneyuki, T.Ohno, K.Shiraishi, T.Chikyow
    • Journal Title

      J.Chem.Phys 122

      Pages: 224101-224101

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] An ab initio-based approach to Ga adatom migration on GaAs(n 1 1)A-(001) non-planar surfaces2005

    • Author(s)
      T.Ito, K.Asano, T.Akiyama, K.Nakamura, K.Shiraishi, A.Taguchi
    • Journal Title

      Appl.Surf.Sci. 244

      Pages: 178-178

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] First-principles studies of the intrinsic effect of nitrogen atoms on reduction in gate leakage current through Hf-based high-k dielectrics2005

    • Author(s)
      N.Umezawa, K.Shiraishi et al.
    • Journal Title

      Appl.Phys.Lett. 86

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Free Energy Molecular Dynamics Simulations of Pulsed-Laser-Irradiated SiO_22005

    • Author(s)
      M.Boero, A.Oshiyama, P.L.Sivestrelli, K.Murakami
    • Journal Title

      Appl.Phys.Lett 86

      Pages: 201910-201910

    • Related Report
      2005 Annual Research Report
  • [Journal Article] New Electron States that Float on semiconductor and Metal Surface2005

    • Author(s)
      S.Okada, Y.Enomoto, K.Shiraishi, A.Oshiyama
    • Journal Title

      Surf.Sci. 585

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Double-Metal-Ion/single-Metal-Ion Mechanisms of the Cleavage Reaction of Ribozymes2005

    • Author(s)
      M.Boero, M.Tateno, K.Terakura, A.Oshiyama
    • Journal Title

      J.Chem.Theory and Computation 1

      Pages: 925-925

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Charge Localization in DNA Fibers2005

    • Author(s)
      F.L.Gervasio, A.Laio, M.parrinello, M.Boreo
    • Journal Title

      Phys.Rev.Lett. 94

      Pages: 158103-158103

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Effect of nitrogen on diffusion in silicon oxynitride2005

    • Author(s)
      M.Uematsu, H.Kageshima, K.Shiraishi
    • Journal Title

      Jap.J.Appl.Phys.PART 1 44

      Pages: 7756-7756

    • NAID

      10016870318

    • Related Report
      2005 Annual Research Report
  • [Journal Article] A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method : application to atoms from lithium to neon2005

    • Author(s)
      N.Umezawa, S.Tsuneyuki, T.Ohno, K.shiraishi, T.Chikyow
    • Journal Title

      J.Chem.Phys. 122

      Pages: 224101-224101

    • Related Report
      2005 Annual Research Report
  • [Journal Article] An ab initio-based approach to Ga adatom migration on GaAs (n 11) A-(001) non-planar surfaces2005

    • Author(s)
      T.Ito, K.Asano, T.Akiyama, K.Nakamura, K.Shiraishi, A.Taguchi
    • Journal Title

      Appl.Surf.Sci. 244

      Pages: 178-178

    • Related Report
      2005 Annual Research Report
  • [Journal Article] First-principles studies of the intrinsic effect of nitrogen atoms on reduction in gate leakage current through Hf-based high-kdielectrics2005

    • Author(s)
      N.Umezawa, K.shiraishi et al.
    • Journal Title

      Appl.Phys.Lett. 86

      Pages: 143507-143507

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Universal theory of workfunctions at metal/Hf-based high-kdieletrics interfaces - Guiding principles for gate metal selection.2005

    • Author(s)
      K.Shiraishi et al.
    • Journal Title

      Technical Digest of IEEE International Electron Devices Meeting

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Electronic Structure of Polyglycine and Active sites of Cytochrome c Oxidase2004

    • Author(s)
      K.Kamiya, K.Shiraishi, A.Oshiyama
    • Journal Title

      J. Phys. Soc. Jpn 73

      Pages: 3198-3208

    • NAID

      110001979277

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Electronic Structures of Stacked C60 Shuttlecocks2004

    • Author(s)
      S.Okada, R.Arita, Y.Matsuo, E.Nakamura, A.Oshiyama, H.Aoki
    • Journal Title

      Chem. Phys. Lett. 399

      Pages: 157-169

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] E'Centers in Silicon Dioxide : First Principles Molecular Dynamics Studies2004

    • Author(s)
      M.Boero, A.Oshiyama, P.L.Silvestrelli
    • Journal Title

      Mod. Phys. Lett. B 18

      Pages: 707-707

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Density Functional Calculations and Eigenchannel Analyses for Electron Transport in Al and Si Atomic Wires2004

    • Author(s)
      S.Okano, K.Shiraishi, A.Oshiyama
    • Journal Title

      Phys. Rev. B 69

      Pages: 45401-45401

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] A New Identification of C-Type Defects on Si(100) Surfaces2004

    • Author(s)
      S.Okano, A.Oshiyama
    • Journal Title

      Surface Science 554

      Pages: 272-279

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary 2004 Annual Research Report
  • [Journal Article] Band Structures of Wurtzite InN and Ga{1-x}InxN by All-Ele ctron GW Calculation2004

    • Author(s)
      M.Usuda, N.Hamada, K.Shiraishi, A.Oshiyama
    • Journal Title

      Jpn. J. Appl. Phys. 43

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Electronic Structure of Polyglycine and Active sites of Cytochrome c Oxidase2004

    • Author(s)
      K.Kamiya, K.Shiraishi, A.Oshiyama
    • Journal Title

      J.Phys.Soc.Jpn 73

      Pages: 3198-3208

    • NAID

      110001979277

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary 2004 Annual Research Report
  • [Journal Article] Electronic Structures of Stacked C60 Shuttlecocks2004

    • Author(s)
      S.Okada, R.Arita, Y.Matsuo, ENakarnura, A.Oshiyama, H.Aoki
    • Journal Title

      Chem.Phys.Lett. 399

      Pages: 157-169

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] E'Centers in Silicon Dioxide : First Principles Molecular Dynamics Studies2004

    • Author(s)
      M.Boero, A.Oshiyama, P.L.Silvestrellip
    • Journal Title

      Mod.Phys.Lett. B 18

      Pages: 707-707

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Density Functional Calculations and Eigenchannel Analyses for Electron Transport in Al and Si Atomic Wires2004

    • Author(s)
      S.Okano, K.Shiraishi, A.Oshiyama
    • Journal Title

      Phys.Rev. B, 69

      Pages: 45401-45401

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Journal Article] Electronic Structures of Stacked C60 Shuttlecocks2004

    • Author(s)
      S.Okada, A.Oshiyama, R.Arita, H.Aoki
    • Journal Title

      Chem.Phys.Lett. 399

      Pages: 157-169

    • Related Report
      2004 Annual Research Report
  • [Journal Article] E'Centers in Silicon Dioxide : First Principles Molecular Dynamics Studies2004

    • Author(s)
      M.Boero, A.Oshiyama, P.L.Silvestrelli
    • Journal Title

      Mod.Phys.Lett. B18

      Pages: 707-707

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Density Functional Calculations and Eigenchannel Analyses for Electron Transport in Al and Si Atomic Wires2004

    • Author(s)
      S.Okano, K.Shiraishi, A.Oshiyama
    • Journal Title

      Phys.Rev.B 69

      Pages: 45401-45401

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Band Structures of Wurtzite InN and Ga{1-x}InxN by All-Electron GW Calculation2004

    • Author(s)
      M.Usuda, N.Hamada, K.Shiraishi, A.Oshiyama
    • Journal Title

      Jpn.J.Appl.Phys. 43

    • NAID

      210000057192

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Band Structures of Wurtzite InN and Ga{1-x}InxN by All-Electron GW Calculation

    • Author(s)
      M.Usuda, N.Hamada, K.Shiraishi, A.Oshiyama
    • Journal Title

      Jpn.J.Appl.Phys. 43

    • NAID

      210000057192

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Book] Magnetism in Nanometer-scale Materials that Contain No Magnetic Elements in Carbon Based Magnetism, edited by T. Makarova and F. Palacio2006

    • Author(s)
      A.Oshiyama, S.Okada
    • Total Pages
      18
    • Publisher
      Elsevier
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2006 Annual Research Report 2006 Final Research Report Summary
  • [Book] Magnetism in Nanometer-scale Materials that Contain No Magnetic Elements in Carbon Based Magnetism(edited by T.Makarova, F.Palacio)2005

    • Author(s)
      A.Oshiyama, S.Okada
    • Publisher
      Elsevier
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2006 Final Research Report Summary
  • [Book] Magnetism in Nanometer-scale Materials that Contain No Magnetic Elements in Carbon Based Magnetism, edited by T.Makarova and F.Palacio2005

    • Author(s)
      A.Oshiyama, S.Okada
    • Total Pages
      18
    • Publisher
      Elsevier
    • Related Report
      2005 Annual Research Report

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Published: 2004-04-01   Modified: 2021-04-07  

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