First-principles simulation of V-group nanofilms

• Project/Area Number: 19560021
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Thin film/Surface and interfacial physical properties
• Research Institution: Kanazawa University
• Principal Investigator: SAITO Mineo Kanazawa University, 数物科学系, 教授 (60377398)
• Project Period (FY): 2007 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2008: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000); Fiscal Year 2007: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
• Keywords: ナノ材料 / 計算物理

Research Abstract

本研究では、ナノ薄膜化することで、バルクとは異なり有用な物性を発現すると考えられるV属系材料の第1原理シミュレーションを行った。Si(111)表面上でBiは極めて平坦な膜を生じるが、その初期過程では、バルク構造とは、異なる黒リン型構造を示す。この構造には、表面にバックリングがあるものと無いものの二つがあり双安定な関係のあることを結論し、今後の実験研究に示唆を与えた。また、リン薄膜は、バルク同様の構造を取り、バックリングがなく、膜厚増大ととともに、バンドギャップが減少し、バルクの電子構造に近づく事が結論された。

Research Products

• [Journal Article] Phase control of graphene nanoribbon by carrier doping : appearance of noncollinear magnetism (2009)
  • Author(s): K. Sawada, F. Ishii, *M. Saito, S. Okada, T. Kawai
  • Journal Title: Nano Lett 9 Pages: 269-272
• [Journal Article] Water effect on infrared spectra of DNA (2009)
  • Author(s): H. Taniguch and *M. Saito
  • Journal Title: J. Physics : Cond. Matt 21
  • Peer Reviewed
• [Journal Article] Relativistic Effect on the Bistability of Bi {012} Nanofilms (2009)
  • Author(s): H. Kotaka, F. Ishii, *M. Saito, K. Sawada, Y. Uramoto, T. Nagao and S. Yaginuma
  • Journal Title: e-J. Surf. Sci. Nanotech 7 Pages: 13-16
  • NAID: 130004933997
  • Peer Reviewed
• [Journal Article] Relat ivistic Effect on the Bistability of Bi {012} Nanofilms (2009)
  • Author(s): H. Kotaka
  • Journal Title: e-J. Surf, S. Nanotech. 7 Pages: 13-16
  • Peer Reviewed
• [Journal Article] Phase Control of Graphene Nanor ibbon by Carrier Doping : Appearance of Noncollinear Magnetisi (2009)
  • Author(s): K. Sawada
  • Journal Title: Nano. Lett. 9 Pages: 269-272
  • Peer Reviewed
• [Journal Article] The effeet of water on infrared spectra of DNA (2009)
  • Author(s): H. Taniguchi
  • Journal Title: J. Phys. : Condens, Matter 21
  • Peer Reviewed
• [Journal Article] Band-gap tuning in magnetic graphene nanoribbons (2008)
  • Author(s): K. Sawada, Ishii and *M. Saito
  • Journal Title: Appl. Phys. Exp 1
  • NAID: 10025081085
  • Peer Reviewed
• [Journal Article] First-principles study on the graphene adatom and its aggregation (2008)
  • Author(s): T. Hashi, Y. Uramoto and *M. Saito
  • Journal Title: Jpn. J. Appl. Phys 47 Pages: 6623-6626
  • NAID: 40016211066
  • Peer Reviewed
• [Journal Article] Two-component density functional calculations on positron lifetimes for band-gap crystals (2008)
  • Author(s): A. Nakamoto, *M. Saito, T. Yamasaki, M. Okamoto, T. Hamada and T. Ohno
  • Journal Title: Jpn. J. Appl. Phys 47 Pages: 2213-2216
  • NAID: 40016003399
  • Peer Reviewed
• [Journal Article] First-Principles Study on the Graphene Adatom and its Dimer (2008)
  • Author(s): Y. Uramoto and *M. Saito
  • Journal Title: e-J. Surf. Sci. Nanotech 6 Pages: 269-271
  • NAID: 130004439107
• [Journal Article] Band-Gap Tuning in Magnetic Graphene Nanoribbons (2008)
  • Author(s): K. Sawada
  • Journal Title: Appl. Phys. Express 1
  • Peer Reviewed
• [Journal Article] First-Principles study on the Graphene Adatom and its Dimer (2008)
  • Author(s): Y. Uramoto
  • Journal Title: e-J. Surf, Sci. Nanotech. 6 Pages: 269-271
  • Peer Reviewed
• [Journal Article] Two-Component Density Functional Calculations on Positron Lifetimes for Band-Gap Crystals (2008)
  • Author(s): A. Nakamoto
  • Journal Title: Jpn.J.Appl.Phys. 47 Pages: 2213-2216
  • Peer Reviewed
• [Journal Article] Comparative study on the atomic and electronic structures of P and Bi nanofilms (2007)
  • Author(s): M. Saito, Y. Takemori, T. Hashi, T. Nagao and S. Yaginuma
  • Journal Title: Jpn. J. Appl. Phys 46 Pages: 8824-7828
  • NAID: 120007192422
  • Peer Reviewed
• [Journal Article] Origin of flat morphology and high crystallinity of ultrathin Bismuth Films (2007)
  • Author(s): S. Yaginuma, T. Nagao, J. T. Sadowski, M. Saito, K. Nagaoka, Y. Fujikawa, Y. T. Sakurai, T. Nakayama
  • Journal Title: Surf. Sci 601 Pages: 3593-3600
  • Peer Reviewed
• [Journal Article] STM/STS studies of the initial stage of growth of ultra-thin Bi films on 7 × 7-Si(111) surface (2007)
  • Author(s): A. I. Oreshkin, J. T. Sadowski, T. Nagao, S. Yaginuma, Y. Fujikawa, T. Sakurai, M. Saito, T. Ohno
  • Journal Title: Int. Nat. J. Nano 6 Pages: 399-401
  • Peer Reviewed
• [Journal Article] Magic numbers of g r aphene mltivacancies (2007)
  • Author(s): M. Saito, K. Yamashita and T. Oda
  • Journal Title: Jpn. J. Appl. Phys 46 Pages: 1185-1187
  • Peer Reviewed
• [Journal Article] Magic Numbers of Graphene Multivacancies (2007)
  • Author(s): M. Saito
  • Journal Title: Jpn.J.Appl.Phys. 46 Pages: 1185-1187
  • NAID: 210000063824
  • Peer Reviewed
• [Journal Article] Comparative Study on the Atomic and Electronic Structures of P and Bi Nanofilms (2007)
  • Author(s): M. Saito
  • Journal Title: Jpn.J.Appl.Phys. 46 Pages: 1185-1187
  • NAID: 120007192422
  • Peer Reviewed
• [Journal Article] Origin of Flat Morphology and High Crystallinity of Ultrathin Bismuth Films (2007)
  • Author(s): S. Yaginuma
  • Journal Title: Surf.Sci. 601 Pages: 3593-3600
  • Peer Reviewed
• [Journal Article] STM/STS studies of the initial stage of growth of ultra-thin Bi films on 7×7-Si(111) surface (2007)
  • Author(s): A. I. Oreshkin
  • Journal Title: Int.Nat.J.Nano 6 Pages: 399-401
  • Peer Reviewed
• [Journal Article] First principles study on the graphene adatom and its aggregation
  • Author(s): T. Hashi
  • Journal Title: Jpn.J.Appl.Phys. (印刷中)(掲載確定)
  • Peer Reviewed
• [Presentation] グラフェンアドアトムとダイマーの動的過程 (2009)
  • Author(s): 浦元勇輝
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学、東京
  • Year and Date: 2009-03-29
• [Presentation] グラフェンアドアトムとタイマーの動的過程 (2009)
  • Author(s): 浦元勇輝
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学、東京
  • Year and Date: 2009-03-29
• [Presentation] はじめに (2009)
  • Author(s): 斎藤峯雄
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学、東京
  • Year and Date: 2009-03-28
• [Presentation] Bi{012}ナノ薄膜における双安定性と相対論的効果 (2009)
  • Author(s): 小鷹浩毅
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学、東京
  • Year and Date: 2009-03-28
• [Presentation] Bi〔012〕ナノ薄膜における双安定性と相対論的効果 (2009)
  • Author(s): 小鷹浩毅
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学、東京
  • Year and Date: 2009-03-28
• [Presentation] グラフェンナノリボンのキャリアドーピングによる磁性制御 (2009)
  • Author(s): 斎藤峯雄
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学、東京
  • Year and Date: 2009-03-27
• [Presentation] ハーフメタリックなアームチェアグラフェンナノリボン (2009)
  • Author(s): 澤田啓介
  • Organizer: 第36回フラーレン・ナノチューブ総合シンポジウム
  • Place of Presentation: 名城大学、名古屋
  • Year and Date: 2009-03-03
• [Presentation] ハーフメタリツクなアームチェアグラフェンナノリボン (2009)
  • Author(s): 深田啓介
  • Organizer: 第36回フラーレン・ナノチューブ総合シンポジウム
  • Place of Presentation: 明城大学名古屋
  • Year and Date: 2009-03-03
• [Presentation] Half-metallicity of Carrier-doped Armchair, Graphene Nanoribbon (2008)
  • Author(s): M. Saito
  • Organizer: The 5th Internation al Symposium on Surface Science and Nanotechnology
  • Place of Presentation: 早稲田大学、東京
  • Year and Date: 2008-11-12
• [Presentation] Half-metallicity of Carrier-doped Armchair Graphene Nanoribbon (2008)
  • Author(s): M. Saito
  • Organizer: The 5^<th> International Syiposium on Surface Science and Nanotechnology
  • Place of Presentation: 早稲田大学、東京
  • Year and Date: 2008-11-12
• [Presentation] Graphene Adatom and Its Aggregation : First Principles Study (2008)
  • Author(s): Y. Uramoto
  • Organizer: The 5th International Symposium on Surface Science and Nanotechnology
  • Place of Presentation: 早稲田大学、東京
  • Year and Date: 2008-11-10
• [Presentation] Surface Science and Nanotechnology (2008)
  • Place of Presentation: 早稲田大学、東京
  • Year and Date: 2008-11-10
• [Presentation] Bistability in Bi {012} nanofilms (2008)
  • Author(s): H. Kotaka
  • Organizer: The 5th International Symposium on, Surface Science and Nanotechnology
  • Place of Presentation: 早稲田大学、東京
  • Year and Date: 2008-11-10
• [Presentation] Magnetic Phase Diagram of Graphene Nanoribbon : Appearance of Noncollinear Magnetism by Means of Carrier Doping (2008)
  • Author(s): K. Sawada
  • Organizer: The 5th International Symposium on Surface Science and Nanotechnology
  • Place of Presentation: 早稲田大学、東京
  • Year and Date: 2008-11-10
• [Presentation] Magnetic Phase Diagrai of Graphene Nanoribbon : Appearance of Noncollinear Magnet ism by Means of Carrier Doping (2008)
  • Author(s): K. Sawada
  • Organizer: The 5^<th> International Symposium on Surface Science and Nanotechnology
  • Place of Presentation: 早稲田大学、東京
  • Year and Date: 2008-11-10
• [Presentation] Bistability in Bi〔012〕nanofilms (2008)
  • Author(s): H. Kotaka
  • Organizer: The 5^<th> International Symposium on Surface Science and Nanotechnology
  • Place of Presentation: 早稲田大学、東京
  • Year and Date: 2008-11-10
• [Presentation] Graphene Adatorn and Its Aggregation : First Principles Study (2008)
  • Author(s): Y. Uramoto
  • Organizer: The 5^<th> International Symposium on Surface Science and Nanotechnology
  • Place of Presentation: 早稲田大学、東京
  • Year and Date: 2008-11-10
• [Presentation] グラフェンアドアトムの動的過程と集合 (2008)
  • Author(s): 浦元勇輝
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学、盛岡
  • Year and Date: 2008-09-22
• [Presentation] シリコン中単原子空孔の構造に関する第一原理計算 (2008)
  • Author(s): 斎藤峯雄
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学、盛岡
  • Year and Date: 2008-09-21
• [Presentation] DNAの赤外吸収スペクトルの理論的解析 (2008)
  • Author(s): 谷口仁
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学、盛岡
  • Year and Date: 2008-09-20
• [Presentation] Two-component density functional calculations of positron lifetimes in perfect crystals (2008)
  • Author(s): M. Saito
  • Organizer: International Conference on Quantum Simulators and Design 2008
  • Place of Presentation: 日本科学未来館、東京
  • Year and Date: 2008-06-02
• [Presentation] Two-component density functional calculat ions of positron lifetlmes in perfect crystals (2008)
  • Author(s): M. Saito
  • Organizer: International Conferenceon Quantui Simulators and Design 2008
  • Place of Presentation: 日本科学未来館、東京
  • Year and Date: 2008-06-02
• [Presentation] Effect of waters on infrared absorption spectra of DNA : First-Principles Study (2008)
  • Author(s): H. Taniguchi
  • Organizer: International Conference on Quantum Simulators and Design 2008
  • Year and Date: 2008-06-01
• [Presentation] Effect of waters on infrared absorption Spectra of DNA : First-Principles study (2008)
  • Author(s): H. Taniguchi
  • Organizer: International Conferenceon Quantum Simulators and Design 2008
  • Place of Presentation: 日本科学未来館、東京
  • Year and Date: 2008-06-01
• [Presentation] DNAの赤外吸収スペクトルにおける水の効果 (2008)
  • Author(s): 谷口仁
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学本部キャンパス, 東大阪市
  • Year and Date: 2008-03-25
• [Presentation] DNAの赤外吸収スペクトルにおける水の効果 (2008)
  • Author(s): 谷口 仁
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学本部キャぞパス,東大阪市
  • Year and Date: 2008-03-25
• [Presentation] 結晶における陽電子寿命の第一原理計算 (2008)
  • Author(s): 斎藤峯雄
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学本部キャンパス, 東大阪市
  • Year and Date: 2008-03-23
• [Presentation] 結晶における陽電子寿命の第一原理計算 (2008)
  • Author(s): 斎藤 峯雄
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学本部キャンパス,東大阪市
  • Year and Date: 2008-03-23
• [Presentation] グラフェンアドアトムとその集合体の原子構造 (2008)
  • Author(s): 橋知史
  • Organizer: 第34回フラーレン・ナノチューブ総合シンポジウム
  • Place of Presentation: 名城大学, 名古屋市
  • Year and Date: 2008-03-04
• [Presentation] グラフェンナノリボンのノンコリニア磁気相図 (2008)
  • Author(s): 澤田啓介
  • Organizer: 第34回フラーレン・ナノチューブ総合シンポジウム
  • Place of Presentation: 名城大学, 名古屋市
  • Year and Date: 2008-03-03
• [Presentation] DNAの赤外吸収スペクトルにおける水の効果 (2007)
  • Author(s): 谷口仁
  • Organizer: 分子シミュレーション討論会
  • Place of Presentation: 金沢歌劇座, 金沢市
  • Year and Date: 2007-11-26
• [Presentation] 二成分密度汎関数法による固体中陽電子寿命の計算 (2007)
  • Author(s): 中本淳嗣
  • Organizer: 分子シミュレーション討論会
  • Place of Presentation: 金沢歌劇座, 金沢市
  • Year and Date: 2007-11-26
• [Presentation] グラフェンアドアトムとその集合体の第一原理シミュレーション (2007)
  • Author(s): 橋知史
  • Organizer: 分子シミュレーション討論会
  • Place of Presentation: 金沢歌劇座, 金沢市
  • Year and Date: 2007-11-26
• [Presentation] 第一原理計算によるグラフェンナノリボンの磁気相図 (2007)
  • Author(s): 澤田啓介
  • Organizer: 分子シミュレーション討論会
  • Place of Presentation: 金沢歌劇座, 金沢市
  • Year and Date: 2007-11-26
• [Presentation] DNAの赤外吸収スペクトルにおける水の効果 (2007)
  • Author(s): 谷口 仁
  • Organizer: 分子シミュレーション討論会
  • Place of Presentation: 金沢歌劇座,金沢市
  • Year and Date: 2007-11-26
• [Presentation] 二成分密度汎関数法による固体中陽電子寿命の計算 (2007)
  • Author(s): 中本 淳嗣
  • Organizer: 分子シミュレーション討論会
  • Place of Presentation: 金沢歌劇座,金沢市
  • Year and Date: 2007-11-26
• [Presentation] グラフェンアドアトムとその集合体の第一原理シミュレーション (2007)
  • Author(s): 橋 知史
  • Organizer: 分子シミュレーション討論会
  • Place of Presentation: 金沢歌劇座,金沢市
  • Year and Date: 2007-11-26
• [Presentation] 第一原理計算によるグラフェンナノリボンの磁気相図 (2007)
  • Author(s): 澤田 啓介
  • Organizer: 分子シミュレーション討論会
  • Place of Presentation: 金沢歌劇座,金沢市
  • Year and Date: 2007-11-26
• [Presentation] Atomic structures of graphene adatom and its aggregation (2007)
  • Author(s): Tomofumi Hashi
  • Organizer: 6th International Symposium on Atomic Level Characterizations for New Materials and Devices 2007
  • Place of Presentation: Kanazawa Art Hall
  • Year and Date: 2007-10-30
• [Presentation] Bistability of Ultarthin Bi Films (2007)
  • Author(s): Mineo Saito
  • Organizer: 6th International Symposium on Atomic Level Characterizations for New Materials and Devices 2007
  • Place of Presentation: Kanazawa Art Hall
  • Year and Date: 2007-10-30
• [Presentation] Two-component density functional calculation on positron annihilation in a variety of crystals (2007)
  • Author(s): Atushi Nakamoto
  • Organizer: 6th International Symposium on Atomic Level Characterizations for New Materials and Devices 2007
  • Place of Presentation: Kanazawa Art Hall
  • Year and Date: 2007-10-30
• [Presentation] Water Effect on Infrared Spectra of DNA : First-Principles Study (2007)
  • Author(s): Hisashi Taniguchi
  • Organizer: 6th International Symposium on Atomic Level Characterizations for New Materials and Devices 2007
  • Place of Presentation: Kanazawa Art Hall
  • Year and Date: 2007-10-30
• [Presentation] Atomic structures of graphene adatom and its aggregation (2007)
  • Author(s): Tomofumi Hshi
  • Organizer: 6th Intemational Symposium on Atomic Level Characterizations for New Materials and Devices 2007
  • Place of Presentation: Kanazawa Art Hall
  • Year and Date: 2007-10-30
• [Presentation] Two-component density functional calculation on positron annihilation in avariety of crystals (2007)
  • Author(s): Atushi Nakamoto
  • Organizer: 6th International Symposium on Atomic Level Characterizations for New Materials and Devices 2007
  • Place of Presentation: Kanazawa Art Hall
  • Year and Date: 2007-10-30
• [Presentation] Water Effect on In&ared Spectra of DNA:Fhs田dnciples Study (2007)
  • Author(s): Hisashi Taniguchi
  • Organizer: 6th International Symposium on Atomic Level Characterizations for New Materials and Devices2007
  • Place of Presentation: Kanazawa Art Hall
  • Year and Date: 2007-10-30
• [Presentation] DNAの赤外吸収スペクトルに対する第一原理計算 (2007)
  • Author(s): 谷口仁
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学、札幌
  • Year and Date: 2007-09-24
• [Presentation] グラフェン固有欠陥の拡散と集合 (2007)
  • Author(s): 斎藤峯雄
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学、札幌
  • Year and Date: 2007-09-22
• [Presentation] 固体中陽電子寿命の第一原理計算 (2007)
  • Author(s): 中本淳嗣
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学、札幌
  • Year and Date: 2007-09-22
• [Presentation] グラフェンにおけるアドアトム及びダイマーの第一原理シミュレーション (2007)
  • Author(s): 橋知史
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学、札幌
  • Year and Date: 2007-09-22
• [Presentation] 固体申陽電子寿命の第一原理計算 (2007)
  • Author(s): 中本 淳嗣
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学、札幌
  • Year and Date: 2007-09-22
• [Presentation] グラフェンにおけるアドアトム及びダイマ-の第一原理シミュレ-ンヨン (2007)
  • Author(s): 橋 知史
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学、札幌
  • Year and Date: 2007-09-22
• [Presentation] 固体中電子・陽電子多体系の2成分密度汎関数法による計算 (2007)
  • Author(s): 中本淳嗣
  • Organizer: 富山新潟金沢連携物性研究会
  • Place of Presentation: 金沢大学, 金沢市
  • Year and Date: 2007-09-07
• [Presentation] 固体中電子・陽電子多体系の2成分密度汎関数法による計算 (2007)
  • Author(s): 中本 淳嗣
  • Organizer: 富山新潟金沢連携物性研究会
  • Place of Presentation: 金沢大学,金沢市
  • Year and Date: 2007-09-07
• [Presentation] Two-component density functional calculations on lifetimes of positrons in a variety of crystals (2007)
  • Author(s): M. Saito
  • Organizer: ISSP International Symposium on Foundations and applications of the Density Functional Theory
  • Place of Presentation: ISSP, Kashiwa
  • Year and Date: 2007-08-01
• [Presentation] Two-component density functional calculations on lifetimes of positrons in a variety of crystals (2007)
  • Author(s): M. Saito
  • Organizer: ISSP International Symposium on Foundations and applications of the Density Functional Theory
  • Place of Presentation: ISSP,Kashiwa
  • Year and Date: 2007-08-01
• [Remarks]
  • URL: http://cphys.s.kanazawa-u.ac.jp/