Co-education on electronic structure evaluations with synthesis groups working on Mixed Anion compounds

• Project Area: Synthesis of Mixed Anion Compounds toward Novel Functionalities
• Project/Area Number: 17H05478
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Japan Advanced Institute of Science and Technology
• Principal Investigator: 前園 涼 北陸先端科学技術大学院大学, 先端科学技術研究科, 教授 (40354146)
• Project Period (FY): 2017-04-01 – 2019-03-31
• Project Status: Completed (Fiscal Year 2018)
• Budget Amount: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2018: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
• Keywords: 第一原理計算 / 技術移転 / 人材育成 / フォノン計算 / 電子状態計算 / 層状物 / 層状物質

Outline of Annual Research Achievements

第一原理電子状態計算による基礎物性解析(状態密度解析、分散図解析、格子振動解析)は、物性解析における「枯れた解析技術」として定着が急速に進んでいる。申請者の此迄の研究により、スパコンなど大規模計算機上に手順が十分にルーチン化され整備されている。本研究では、申請者らが産学連携や外部協働を通じて培った遠隔サーバ利用促進と実験実務者向けの教程を活用し、領域内で合成に取組む若手研究者を対象に、解析ルーチンと遠隔利用技術を指導/普及させ、新規複合アニオン物質に対し、現場の合成実験家が、いち早く自らの手で電子状態計算解析も含めて世界で最初に発信できるよう技術移転を図ってきた。基盤研究との徹底した差別化を意識し、理論方法論としての独創性追求は別資金プロジェクトに押し込め、定形の基礎物性計算(全協働に共通するバンド分散/フェルミ面/フォノン分散/構造安定性といった評価)を「理論研究からスピンアウトすべきツール」とプラグマティックに捉え、「理論家の手を離れても自律的に廻る技術移転」を目標に据えた。別主務(実験)を持つ研究者が、副テーマとして計算に携わる際のモチベーション維持の重要性を考慮し、そのための仕掛けや、サーバ・ログ管理教育に一定の重点を置いて研究を遂行した。これまでに、電子状態計算チュートリアルワークショップを、国内2件(JAIST開催、領域内から9名の参加[東工大/京大/東大])、海外で2件(イタリア/インド開催、領域内から2名の参加[京大])開催し、実験グループ学生のシミュレーション実習機会を提供した。H29年度末の領域シンポジウムでは、若手スクールにて電子状態計算の利用法を中心とした講演を行った。申請時から大きく協働の幅が拡がり、すでに8報の共著原著論文が採録済となっている。

Research Progress Status

平成30年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

平成30年度が最終年度であるため、記入しない。

Research Products

• [Journal Article] Crystal structure analysis and evidence of mixed anion coordination at the Ce3+ site in Y3Al2(Al,Si)3(O,N)12 oxynitride garnet phosphor (2019)
  • Author(s): Asami Kazuki、Shiraiwa Masahiro、Ueda Jumpei、Fujii Kotaro、Hongo Kenta、Maezono Ryo、Brik Mikhail G.、Yashima Masatomo、Tanabe Setsuhisa
  • Journal Title: Journal of Materials Chemistry C Volume: 7 Issue: 5 Pages: 1330-1336
  • DOI: 10.1039/c8tc04980g
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu-Sn alloy (2019)
  • Author(s): Ichibha Tom、Prayogo Genki、Hongo Kenta、Maezono Ryo
  • Journal Title: Physical Chemistry Chemical Physics Volume: 21 Issue: 9 Pages: 5158-5164
  • DOI: 10.1039/c8cp06271d
  • NAID: 130008155471
  • Peer Reviewed / Open Access
• [Journal Article] First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions (2019)
  • Author(s): Prentice Joseph C. A.、Maezono Ryo、Needs R. J.
  • Journal Title: Physical Review B Volume: 99 Issue: 6 Pages: 64101-64101
  • DOI: 10.1103/physrevb.99.064101
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] High-Pressure Synthesis of A2NiO2Ag2Se2 (A=Sr, Ba) with a High-Spin Ni2+ in Square-Planar Coordination (2018)
  • Author(s): Matsumoto Yuki、Yamamoto Takafumi、Nakano Kousuke、Takatsu Hiroshi、Murakami Taito、Hongo Kenta、Maezono Ryo、Ogino Hiraku、Song Dongjoon、Brown Craig M.、Tassel Cedric、Kageyama Hiroshi
  • Journal Title: Angewandte Chemie International Edition Volume: 58 Issue: 3 Pages: 756-759
  • DOI: 10.1002/anie.201810161
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Light Absorption Properties and Electronic Band Structures of Lead Titanium Oxyfluoride Photocatalysts Pb2Ti4O9F2 and Pb2Ti2O5.4F1.2 (2018)
  • Author(s): Wakayama Haruki、Utimula Keishu、Ichibha Tom、Kuriki Ryo、Hongo Kenta、Maezono Ryo、Oka Kengo、Maeda Kazuhiko
  • Journal Title: The Journal of Physical Chemistry C Volume: 122 Issue: 46 Pages: 26506-26511
  • DOI: 10.1021/acs.jpcc.8b08953
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Bandgap reduction of photocatalytic TiO2 nanotube by Cu doping (2018)
  • Author(s): Gharaei S. Khajoei、Abbasnejad M.、Maezono Ryo
  • Journal Title: Scientific Reports Volume: 8 Issue: 1 Pages: 14192-14192
  • DOI: 10.1038/s41598-018-32130-w
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Quantum Monte Carlo calculations of energy gaps from first principles (2018)
  • Author(s): Hunt R. J.、Szyniszewski M.、Prayogo G. I.、Maezono R.、Drummond N. D.
  • Journal Title: Physical Review B Volume: 98 Issue: 7 Pages: 75122-75122
  • DOI: 10.1103/physrevb.98.075122
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Development of persistent phosphor of Eu2+ doped Ba2SiO4 by Er3+ codoping based on vacuum referred binding energy diagram (2018)
  • Author(s): Asami Kazuki、Ueda Jumpei、Yasuda Kotaro、Hongo Kenta、Maezono Ryo、Brik Mikhail G.、Tanabe Setsuhisa
  • Journal Title: Optical Materials Volume: 84 Pages: 436-441
  • DOI: 10.1016/j.optmat.2018.07.021
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Host-Guest Interactions of Plumbagin with β-Cyclodextrin, Dimethyl-β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin: Semi-Empirical Quantum Mechanical PM6 and PM7 Methods (2018)
  • Author(s): Srihakulung Ornin、Maezono Ryo、Toochinda Pisanu、Kongprawechnon Waree、Intarapanich Apichart、Lawtrakul and Luckhana
  • Journal Title: Scientia Pharmaceutica Volume: 86 Issue: 2 Pages: 20-20
  • DOI: 10.3390/scipharm86020020
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] A Stable, Narrow-Gap Oxyfluoride Photocatalyst for Visible-Light Hydrogen Evolution and Carbon Dioxide Reduction (2018)
  • Author(s): Kuriki Ryo、Ichibha Tom、Hongo Kenta、Lu Daling、Maezono Ryo、Kageyama Hiroshi、Ishitani Osamu、Oka Kengo、Maeda Kazuhiko
  • Journal Title: Journal of the American Chemical Society Volume: 140 Issue: 21 Pages: 6648-6655
  • DOI: 10.1021/jacs.8b02822
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Undoped Layered Perovskite Oxynitride Li2LaTa2O6N for Photocatalytic CO2 Reduction with Visible Light (2018)
  • Author(s): Oshima, T.、 Ichibha, T、Qin K, S、Muraoka, K.、Vequizo, J. J. M.、Hibino, K.、Kuriki, R.、Yamashita, S.、Hongo, K.、Uchiyama, T.、Fujii, K.、Lu, D.、Maezono, R.、Yamakata, A.、Kato, H.、Kimoto, K.、Yashima, M.、Uchimoto, Y.、Kakihana, M.、Ishitani, O.、Kageyama, H.、Maeda, K.
  • Journal Title: Angewandte Chemie International Edition Volume: 57 Issue: 27 Pages: 8154-8158
  • DOI: 10.1002/anie.201803931
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Stabilization Mechanism of the Tetragonal Structure in a Hydrothermally Synthesized BaTiO3 Nanocrystal (2018)
  • Author(s): Hongo Kenta、Kurata Sinji、Jomphoak Apichai、Inada Miki、Hayashi Katsuro、Maezono Ryo
  • Journal Title: Inorganic Chemistry Volume: 57 Issue: 9 Pages: 5413-5419
  • DOI: 10.1021/acs.inorgchem.8b00381
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Stable structure of OH-substituted BaTiO3 nanocrystals fabricated by hydrothermal precipitation method (2018)
  • Author(s): K. Hongo, S. Kurata, A. Jomphoak, M. Inada, K. Hayashi, R. Maezono
  • Journal Title: Inorg. Chem.(IF = 4.857) Volume: 印刷中
  • Peer Reviewed
• [Journal Article] Adhesion of electrodes on diamond (111) surface: A DFT study (2018)
  • Author(s): Ichibha Tom、Hongo Kenta、Motochi I.、Makau N.W.、Amolo G.O.、Maezono Ryo
  • Journal Title: Diamond & Related Materials Volume: 81 Pages: 168-175
  • DOI: 10.1016/j.diamond.2017.12.008
  • NAID: 120006489998
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Density Functional Theory Simulations of Aluminium Alkoxide and Fluoride (2017)
  • Author(s): A. Jomphoak, T. Onjun, K. Hongo, R. Maezono,
  • Journal Title: Int. J. New Tech. Res. (IJNTR)(IF = 2.254) Volume: 3 Pages: 12-14
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Valence Band Engineering of Layered Bismuth Oxyhalides toward Stable Visible-Light Water Splitting: Madelung Site Potential Analysis (2017)
  • Author(s): Kato Daichi、Hongo Kenta、Maezono Ryo、Higashi Masanobu、Kunioku Hironobu、Yabuuchi Masayoshi、Suzuki Hajime、Okajima Hiroyuki、Zhong Chengchao、Nakano Kousuke、Abe Ryu、Kageyama Hiroshi
  • Journal Title: J. Am. Chem. Soc. Volume: 139 Issue: 51 Pages: 18725-18731
  • DOI: 10.1021/jacs.7b11497
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Investigation into Structural Phase Transitions in Layered Titanium-Oxypnictides by a Computational Phonon Analysis (2017)
  • Author(s): Nakano Kousuke、Hongo Kenta、Maezono Ryo
  • Journal Title: Inorg. Chem. Volume: 56 Issue: 22 Pages: 13732-13740
  • DOI: 10.1021/acs.inorgchem.7b01709
  • NAID: 120006489999
  • Peer Reviewed / Open Access
• [Journal Article] A computational scheme to evaluate Hamaker constants of molecules with practical size and anisotropy (2017)
  • Author(s): K. Hongo and R. Maezono
  • Journal Title: J. Chem. Theory Comput.(IF = 5.39) Volume: 13 Pages: 5217-5230
  • NAID: 120006489997
  • Peer Reviewed / Open Access
• [Journal Article] Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides (2017)
  • Author(s): E. Mostaani, M. Szyniszewski, C.H. Price, R. Maezono, M. Danovich, N.D. Drummond, and V.I. Fal’ko
  • Journal Title: Phys. Rev.(IF = 3.767) Volume: 96 Issue: 7
  • DOI: 10.1103/physrevb.96.075431
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Influence of endohedral confinement of atoms on structural and dynamical properties of the C 60 fullerene (2017)
  • Author(s): Etindele A.J.、Maezono R.、Melingui Melono R.L.、Motapon O.
  • Journal Title: Chemical Physics Letters(IF = 1.815) Volume: 685 Pages: 395-400
  • DOI: 10.1016/j.cplett.2017.07.074
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study (2017)
  • Author(s): Ichibha Tom、Hou Zhufeng、Hongo Kenta、Maezono Ryo
  • Journal Title: Scientific Reports Volume: 7 Issue: 1 Pages: 1-6
  • DOI: 10.1038/s41598-017-01668-6
  • NAID: 120006490001
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Computational Design of Ni-Zn Based Catalyst for Direct Hydrazine Fuel Cell Catalyst Using Density Functional Theory (2017)
  • Author(s): Hanindriyo Adie Tri、Prawira T.B.M. Yusuf Yuda、Agusta Mohammad Kemal、Maezono Ryo、Dipojono Hermawan K.
  • Journal Title: Procedia Eng.(IF = 0.73) Volume: 170 Pages: 148-153
  • DOI: 10.1016/j.proeng.2017.03.034
  • NAID: 120006718478
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Quantum Monte Carlo study of the energetics of rutile, anatase, brookite and columbite TiO2 polymorphs (2017)
  • Author(s): J. Trail, B. Monserrat, P.L. Rios, R. Maezono, and R.J. Needs
  • Journal Title: Phys. Rev. B. (Rapid Communications)(accepted/2017). (IF = 5.1) Volume: 95 Issue: 12
  • DOI: 10.1103/physrevb.95.121108
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Bayesian molecular design with a chemical language model (2017)
  • Author(s): Ikebata, H., Hongo, K., Isomura, T., Maezono, R., Yoshida, R.
  • Journal Title: Journal of Computer-Aided Molecular Design Volume: 31 Issue: 4 Pages: 379-391
  • DOI: 10.1007/s10822-016-0008-z
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Selectivity of CO and NO adsorption on ZnO (0002) surfaces: A DFT investigation (2017)
  • Author(s): Nugraha、Saputro Adhitya Gandaryus、Agusta Mohammad Kemal、Yuliarto Brian、Dipojono Hermawan K.、Rusydi Febdian、Maezono Ryo
  • Journal Title: Applied Surface Science(IF = 3.150) Volume: 410 Pages: 373-382
  • DOI: 10.1016/j.apsusc.2017.03.009
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Presentation] Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions (2019)
  • Author(s): R. Maezono
  • Organizer: WOS AOARD/seminar on Computational Materials Science
  • Int'l Joint Research / Invited
• [Presentation] Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions (2018)
  • Author(s): R. Maezono
  • Organizer: 20th International Union of Materials Research Societies International Conference in Asia (IUMRS-ICA)
  • Int'l Joint Research / Invited
• [Presentation] Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions (2018)
  • Author(s): R. Maezono
  • Organizer: European Advanced Materials Congress, International Association of Advanced Materials (IAAM)
  • Int'l Joint Research / Invited
• [Presentation] Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions (2018)
  • Author(s): R. Maezono
  • Organizer: XXXI IUPAP Conference on Computational Physics (CCP2019)
  • Int'l Joint Research / Invited
• [Presentation] Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions (2018)
  • Author(s): R. Maezono
  • Organizer: 23rd International Annual Symposium on Computational Science and Engineering (ANSCSE23)
  • Int'l Joint Research / Invited
• [Presentation] Difficulty to capture non-additive enhancement of stacking energy by conventional ab initio methods (2018)
  • Author(s): R. Maezono, K.S. Qin, T. Ichibha, K. Hongo
  • Organizer: CECAM Workshops "Improving the accuracy of ab-initio predictions for materials
  • Int'l Joint Research / Invited
• [Presentation] Post Analyses of QMC Markov Chains Revisited (2018)
  • Author(s): T. Ichibha, K. Hongo, R. Maezono, A.J.W. Thom
  • Organizer: CECAM Workshops "Improving the accuracy of ab-initio predictions for materials
  • Int'l Joint Research / Invited
• [Presentation] Computational phonon analysis applied to ThCr2Si2-type compounds (2018)
  • Author(s): Aniwat Kesorn, K. Utimula, K. Hongo, R. Maezono
  • Organizer: 12th International Conference on Ceramic Materials and Components for Energy and Environmental Applications (CMCEE)
  • Int'l Joint Research / Invited
• [Presentation] High Performance Computing and Materials Simulations (2018)
  • Author(s): R. Maezono
  • Organizer: Invited talk at NECTEC (National Institute of Electronics and Comunication Technology)
  • Int'l Joint Research / Invited
• [Presentation] Recent progresses of Materials Informatics (2018)
  • Author(s): R. Maezono
  • Organizer: Seminar talk at Faculty of Science (Physics and Chemistry)
  • Int'l Joint Research / Invited
• [Presentation] Computational Approach to Material Design (2018)
  • Author(s): R. Maezono
  • Organizer: 3rd RSU National and International Research Conference on Science and Technology, Social Science, and Humanities 2018 (RSUSSH 2018)
  • Int'l Joint Research / Invited
• [Presentation] 第一原理計算の産業応用に関する現状 (2018)
  • Author(s): 前園涼
  • Organizer: (公財)計算科学振興財団主催・第2回産業用クラウドスパコン利用推進協力会
  • Invited
• [Presentation] 第一原理計算の「おさえどころ」と「はじめかた」 (2018)
  • Author(s): 前園涼
  • Organizer: 研費新学術領域「複合アニオン化合物の創製と新機能」第3回若手スクール
  • Invited
• [Presentation] 第一原理計算の産業応用と材料情報学展開 (2018)
  • Author(s): 前園涼
  • Organizer: (公財)石川県産業創出支援機構・石川県次世代産業育成講座・新技術セミナー、先端素材産業におけるシミュレーション技術の活用(最先端バーチャル設計技術がもたらす第4次産業革命)
  • Invited
• [Presentation] 実験研究者を対象とした第一原理計算の技術移転に対する取組み (2017)
  • Author(s): 前園涼
  • Organizer: 金属材料研究所講演会「中性子科学研究におけるJ-PARCとJRR-3の相補利用」
  • Invited
• [Presentation] 量子モンテカルロ法による電子状態計算 (2017)
  • Author(s): 前園涼
  • Organizer: 第7回量子化学スクール～基礎理論と複雑分子系の理論～ ポスト「京」重点課題5：量子化学/計算物質科学人材育成コンソーシアム
  • Invited
• [Presentation] Computational Approach to Material Design (2017)
  • Author(s): R. Maezono
  • Organizer: BICON-2017
  • Int'l Joint Research / Invited
• [Presentation] Phonon-induced superlattice structures in titanium-oxypnictides superconductors (2017)
  • Author(s): K. Nakano, K. Hongo and R. Maezono(presenter)
  • Organizer: 10th International Conference on Magnetic and Superconducting Materials (MSM17)
  • Int'l Joint Research / Invited
• [Presentation] Phonon-induced superlattice structures in titanium-oxypnictides superconductors (2017)
  • Author(s): K. Nakano, K. Hongo and R. Maezono(presenter)
  • Organizer: The 9th Conference of the Asian Consortium on Computational Materials Science (ACCM-9)
  • Int'l Joint Research / Invited
• [Presentation] 物質材料シミュレーションの垂直展開に向けて (2017)
  • Author(s): 前園涼
  • Organizer: 第30期CAMMフォーラム本例会(社団法人 企業研究会)
  • Invited
• [Book] 自作PCクラスタ超入門 (2017)
  • Author(s): 前園 涼
  • Total Pages: 176
  • Publisher: 森北出版
  • ISBN: 9784627818217
• [Remarks] 北陸先端科学技術大学院大学先端科学技術研究科前園研究室ホームページ
  • URL: http://www.jaist.ac.jp/is/labs/maezono-lab/wiki/index.php
• [Patent(Industrial Property Rights)] リチウムイオン二次電池用正極活物質の置換元素の評価方法 (2018)
  • Inventor(s): 吉田 智大、前園 涼、本郷 研太
  • Industrial Property Rights Holder: 北陸先端科学技術大学院大学、住友金属鉱山株式会社
  • Industrial Property Rights Type: 特許
  • Industrial Property Number: 2018-237675
  • Filing Date: 2018