Development of simulation methods for materials synthesis under high pressure

• Project/Area Number: 17064013
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Osaka University
• Principal Investigator: NAGARA Hitose Osaka University, 大学院・基礎工学研究科, 助教 (10135676)
• Co-Investigator(Kenkyū-buntansha): GESHI Masaaki 大阪大学, ナノサイエンス・ナノデクノロジー研究推進機構, 特任助教 (70397660) ; ODA Tatsuki 金沢大学, 自然科学研究科, 准教授 (30272941) ; NAGAO Hidemi 金沢大学, 自然科学研究科, 教授 (30291892)
• Project Period (FY): 2005 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥18,900,000 (Direct Cost: ¥18,900,000); Fiscal Year 2008: ¥1,400,000 (Direct Cost: ¥1,400,000); Fiscal Year 2007: ¥5,900,000 (Direct Cost: ¥5,900,000); Fiscal Year 2006: ¥5,900,000 (Direct Cost: ¥5,900,000); Fiscal Year 2005: ¥5,700,000 (Direct Cost: ¥5,700,000)
• Keywords: 超伝導 / 高圧 / 分子性固体 / 変調構造 / カーボンナノチューブ / 磁気異方性 / メタダイナミクス / 構造探索 / ハーフメタル / p 電子強磁性体 / 圧力テンソル / 固体酸素 / 圧力誘起超伝導 / 磁性 / 構造相転移 / 新物質 / メタ・ダイナミクス / 圧力誘起相転移 / リン / ヨウ素 / リチウム / 酸素 / 窒化物

Research Abstract

第一の成果はメタダイナミクス法が、高圧未知構造探索法として有効であることを、リン、カルシウムの未知構造決定を通して証明した。次に高圧下での超伝導転移温度の予測で、第一原理に基づく計算が、フォノン起源の圧力誘起超伝導に関し、実験値の良い予測値を与えることを示すことが出来た。圧力下での新物質合成に関しては、CaN,SrN等が磁性元素を持たないにもかかわらず磁性を持つこと、また準安定相として存在可能を示した。

Research Products

• [Journal Article] Electronic structure and magnetic anisotropy of a constrained Fe chain in electric field (2009)
  • Author(s): M. Tsujikawa and T. Oda
  • Journal Title: J. Phys. : Condens. Matter 21
  • Peer Reviewed
• [Journal Article] Theoretical study of the structure of calcium in phases IV and V via ab initio metadynamics simulation (2008)
  • Author(s): T. Ishikawa, A. Ichikawa, H. Nagara, M. Geshi, K. Kusakabe, and N. Suzuki
  • Journal Title: Phys. Rev. B77
  • NAID: 120005684231
  • Peer Reviewed
• [Journal Article] Charge-Density Waves, Incommensurate Modulatoins, and Superconductivity in Phosphorus and Iodine (2008)
  • Author(s): Takahiro Ishikawa, Hitose Nagara, Kiichiro Mukose, Koichi Kusakabe, Hiroshi Miyagi, and Naoshi Suzuki
  • Journal Title: High Pressure Research 28 Pages: 459-459
  • Peer Reviewed
• [Journal Article] Theoretical Evidences for Enhanced Superconducting Transition Temperature of CaSi_2 in a High-Pressure AlB_2 Phase (2008)
  • Author(s): Akitaka Nakanishi, Takahiro Ishikawa, Hitose Nagara, and Kouichi Kusakabe
  • Journal Title: J. Phys. Soc. Jpn. 77 Pages: 104712-104712
  • Peer Reviewed
• [Journal Article] Charge-Density Waves, Incommensurate Modulations, and Superconductivity in Phosphorus and Iodine (2008)
  • Author(s): Takahiro Ishikawa, Hitose Nagara, Kiichiro Mukose, Koichi Kusakabe, Hiroshi Miyagi, and Naoshi Suzuki
  • Journal Title: High Pressure Research 28 Pages: 459-467
  • Peer Reviewed
• [Journal Article] Theoretical Evidences for Enhanced Superconducting Transition Temperature of CaSi_2 in a High-Pressure AlB_2 Phase (2008)
  • Author(s): Akitaka Nakanishi, Takahiro Ishikawa, Hitose Nagara, and Kouichi Kusakabe
  • Journal Title: J. Phys. Soc. Jpn 77 Pages: 104712-104716
  • Peer Reviewed
• [Journal Article] Erratum : Theoretical study of calcium in Phases IV and V via ab initio metadynamics simulation.[Phys. Rev. B77, 020101(R)(2008)] (2008)
  • Author(s): Takahiro Ishikawa, Ayako Ichikawa, Hitose Nagara, Masaaki Geshi, Koichi Kusakabe, and Naoshi Suzuki
  • Journal Title: Phys. Rev. B 78 Pages: 29901-29901
  • Peer Reviewed
• [Journal Article] Bending Deformation of Single-Walled Carbon Nanotubes Caused by a Five-Seven Pair Couple Defect (2008)
  • Author(s): K. Wako, T. Oda, M. Tachibana, and K. Kojima
  • Journal Title: Jpn. J. Appl. Phys 47 Pages: 6601-6605
  • Peer Reviewed
• [Journal Article] Theoretical study of the structure of calcium in phases IV and V via ab initio metadynamics simulation (2008)
  • Author(s): T., Ishikawa・A., Ichikawa・H., Nagara・M., Geshi・K., Kusakabe・N., Suzuki
  • Journal Title: Phys.Rev.B Rapid Communications 77
  • NAID: 120005684231
  • Peer Reviewed
• [Journal Article] Magnetic anisotropy of Fe/Pt(001)and Pt/Fe/Pt(001) using a first-principles approach (2008)
  • Author(s): M., Tsujikawa・A., Hosokawa・T., Oda
  • Journal Title: Phys.Rev.B 77
  • NAID: 120001130420
  • Peer Reviewed
• [Journal Article] Shynthetic ferromagnetic nitrides : First-Principles calculations of CaN and SrN (2007)
  • Author(s): Masaaki Geshi Koichi Kusakabe, Hitose Nagara, and Naoshi Suzuki
  • Journal Title: Phys. Rev. B76 Pages: 54433-54433
  • Peer Reviewed
• [Journal Article] Half-metallic p-electron ferromagnetism in Ca and Sr pnictides (2007)
  • Author(s): M. Geshi, K. Kusakabe, H. Nagara, and N. Suzuki
  • Journal Title: J. Phys. Soc. Japan 76 Pages: 74717-74717
  • NAID: 110006350781
  • Peer Reviewed
• [Journal Article] Ab-initio Calculations for High Pressure Phases of Ar(H_2)_2 (2007)
  • Author(s): Naoki Matsumoto and Hitose Nagara
  • Journal Title: Condens. Matter 19 Pages: 365237-365237
  • Peer Reviewed
• [Journal Article] Oxygen at High Pressures : Thoretical Approach to Monoatomic Phases (2007)
  • Author(s): T. Oda, K. Sugimori, H. Hagao, I. Hamada, S. Kagayama, M. Geshi, H. Nagara, K. Kusakabe, and N. Suzuki, J.
  • Journal Title: J. Phys. : Condens. Matter 29 Pages: 365211-365211
  • Peer Reviewed
• [Journal Article] 新しい理論的手法により最近決定された超高圧下の単体構造 (2007)
  • Author(s): 長柄一誠, 石河孝洋
  • Journal Title: 固体物理 Vol.42 No.12 Pages: 19-29
  • NAID: 40015783985
  • Peer Reviewed
• [Journal Article] Synthetic ferromagnetic nitrides: First-Principles calculations of CaN and SrN (2007)
  • Author(s): Masaaki, Geshi・Koichi, Kusakabe・Hitose, Nagara・Naoshi, Suzuki
  • Journal Title: Phys.Rev.B 76
  • NAID: 120005684229
  • Peer Reviewed
• [Journal Article] A First-Principles Electronic Calculation of LaCo2 in the MgCu2 Structure (2007)
  • Author(s): S., Sasaki・K., Kusakabe・H., Nagara・N., Suzuki
  • Journal Title: J.Phys.Soc.Japan 76
  • Peer Reviewed
• [Journal Article] Half-metallic p-clectron ferromagnetism in Ca and Sr pnictides (2007)
  • Author(s): M., Geshi・K., Kusakabe・H., Nagara・N., Suzuiki
  • Journal Title: J.Phys.Soc.Japan 76
  • Peer Reviewed
• [Journal Article] Ab-initio Calculations for High Pressure Phases of Ar(H_2)_2 (2007)
  • Author(s): Naoki, Matsumoto・Hitose, Nagara
  • Journal Title: J.Phys.:Condens.Matter 19
  • Peer Reviewed
• [Journal Article] Oxygen at High Pressures: Theoretical Approach to Monoatomic Phases (2007)
  • Author(s): T., Oda・K., Sugimori・H., Nagao・I., Hamada・S., Kagayama・M., Geshi・H., Nagara・K., Kusakabe・N., Suzuki
  • Journal Title: J.Phys.:Condens.Matter 19
  • NAID: 120001130423
  • Peer Reviewed
• [Journal Article] Magnetic Anisotropies of Iron on the Pt (111) Surface, (2007)
  • Author(s): M., Tsujikawa・A., Hosokawa・T., Oda
  • Journal Title: J.Phys.:Condens.Matter 19
  • NAID: 120001130424
  • Peer Reviewed
• [Journal Article] Development of Fully Relativistic Pseudopotentials and Application to a Thin Magnetic Film on the Metal (2007)
  • Author(s): A., Hosokawa・M., Tsujikawa・H., Shiroishi・T., Oda
  • Journal Title: J.Magn.Magn.Mater. 310 Pages: 1637-1639
  • NAID: 120000809023
  • Peer Reviewed
• [Journal Article] Magnetic Anisotropies of Iron on the Low Index Platinum Surface (2007)
  • Author(s): M., Tsujikawa・A., Hosokawa・T., Oda
  • Journal Title: J.Magn.Magn.Mater. 310 Pages: 2189-2191
  • Peer Reviewed
• [Journal Article] Electronic Structure and Magnetism of Fe-Wire in Carbon Nanotubes (2007)
  • Author(s): H., Shiroishi・T., Oda・N., Fujima
  • Journal Title: J.Magn.Magn.Mater. 310 Pages: 1640-164
  • Peer Reviewed
• [Journal Article] Structure and Magnetism in Carbon Nanotubes Including Magnetic Wire (2007)
  • Author(s): H., Shiroishi・T., Oda・H., Sakashita・M., Fujima
  • Journal Title: Euro.Phys.J.D., 143 Pages: 129-132
  • NAID: 120000809006
  • Peer Reviewed
• [Journal Article] Structure and Electronic Properties of Heterojunction of Single Wall Carbon Nanotube and Tic Cluster (2007)
  • Author(s): 1.N., Fujima・R., Tamura・T., Oda, 143(2007)
  • Journal Title: Eur.Phys.J.D. 143 Pages: 147-150
  • Peer Reviewed
• [Journal Article] Formation of a Five-Seven Pair Couple Defect in Double-Walled Carbon Nanotubes under Bending Deformation (2007)
  • Author(s): K., Wako・I., Okada・M., Tachibana・K., Kojima・T., Oda
  • Journal Title: J.Appl.Phys. 102
  • NAID: 120001130422
  • Peer Reviewed
• [Journal Article] Magic Numbers of Graphene Multivacancies (2007)
  • Author(s): M., Saito・K., Yamashita・T., Oda
  • Journal Title: Jpn.J.Appl.Phys. 46
  • NAID: 210000063824
  • Peer Reviewed
• [Journal Article] 新しい理論的手法により最近決定された超高圧下の単体構造 (2007)
  • Author(s): 長柄一誠, 石河孝洋
  • Journal Title: 固体物理 42 Pages: 19-29
  • NAID: 40015783985
  • Peer Reviewed
• [Journal Article] Determining the Structure of Phosphorus in Phase IV (2006)
  • Author(s): Pakahiro Ishikawa, Hitose Nagara, Koichi Kusakabe, and Naoshi Suzuki
  • Journal Title: Phys. Rev. Lett. 96 Pages: 95502-95502
  • Peer Reviewed
• [Journal Article] Theoretical studies of the effect of pair scattering process on two-gap superconductivity in Eliashberg theory (2006)
  • Author(s): H.Nagao, H.Kawabe
  • Journal Title: Int. J. Quantum Chem. 106 Pages: 3048-3048
• [Journal Article] Electronic structure of Pt clusters adsorbed on (5,5) singe wall carbon nanotube (2006)
  • Author(s): H.C.Dam, T.C.Nguyen, A.T.Nguyen, Y-T.Kim, T.B.Ho, T.Mitani, T.Ozaki, H.Nagao
  • Journal Title: Chem. Phys. Lett. 432 Pages: 213-213
• [Journal Article] Determining the Structure of Phosphorus in Phase IV (2006)
  • Author(s): Tkahiro Ishikawa, Hitose Nagara, Koichi Kusakabe, Naoshi Suzuki
  • Journal Title: Phys.Rev.Lett. 96
• [Journal Article] Ab-initio Calculation of Lattice Dynamics and Superconductivity in FCC Lithium and Iodine and BCC Tellurium. (2005)
  • Author(s): S. Uma MAHESUWARI, H. Nagara, K. Kusakabe, and N. Suzuki
  • Journal Title: J. Phys. Soc. Japan 74 Pages: 3227-3227
  • Peer Reviewed
• [Journal Article] ノンコリニアー磁性の第一原理分子動力学と液体酸素のシミュレーション (2005)
  • Author(s): 小田竜樹
  • Journal Title: 日本物理学会誌 第60巻第1号 Pages: 35-35
  • NAID: 110002078648
  • Peer Reviewed
• [Journal Article] Structure and Magnetism of Anion Iron Oxide Clusters FenOm (n=3,4) (2005)
  • Author(s): H.Shiroishi, T.Oda, I.Hamada, N.Fujima
  • Journal Title: Polyhedron 24 Pages: 2472-2476
• [Journal Article] Electronic structure and magnetism at the active site in ferredoxin : ab initio approach to (Fe2S2) 2+ complex with the 1st peptide shell (2005)
  • Author(s): T.Oda, H.Nagao, A.Sugiyama, K.Wada
  • Journal Title: Polyhedron 24 Pages: 2550-2556
• [Journal Article] Fully Relativistic Two-Component-Spinor Approach in the Ultra-Soft-Pseudopotential Planewave Method (2005)
  • Author(s): T.Oda, A.Hosokawa
  • Journal Title: Phys.Rev.B 72
• [Journal Article] Spin susceptibility in many-band system (2005)
  • Author(s): H.Nagao
  • Journal Title: Polyhedron 24 Pages: 2389-2395
• [Journal Article] Search for the ground states of Ising spin clusters by using the genetic algorithms (2005)
  • Author(s): A.Oda, H.Nagao, Y.Kitagawa, Y.Shigeta, M.Shoji, H.Nitta, M.Okumura, K.Yamaguchi
  • Journal Title: Int.J. Quantum Chem. 105 Pages: 645-654
• [Journal Article] Theoretical studies on effective interactions in two-band system (2005)
  • Author(s): H.Nagao, H.Kawabe
  • Journal Title: Int.J. Quantum Chem. 105
• [Journal Article] Two-gap superconductivity in MgB2 (2005)
  • Author(s): S.P.Kruchinin, H.Nagao
  • Journal Title: Particle Nuclei, Suppl. 36
• [Journal Article] Ab-Initio alculations of Lattice Dynamics and Superconductivity in FCC Lithium and Iodine and BCC Tellurium (2005)
  • Author(s): S.Uma Manesuwari, Hitose Nagara, Koichi Kusakabe, Naoshi Suzuki
  • Journal Title: J.Phys.Soc. Japn 74 Pages: 3227-3235
• [Journal Article] New Ferromagnetic Nitrides, CaN and SrN, and their "Recipe"
  • Author(s): Masaaki Geshi, Koichi Kusakabe, Hitose Nagara, Naoshi Suzuki
  • Journal Title: In MRS2006 fall meeting symposium proceedings (in press)
• [Journal Article] Magnetic Anisotropies of Iron on the Pt(111) Surface
  • Author(s): M.Tsujikawa, A.Hosokawa, T.Oda
  • Journal Title: J. Phys. : Condens. Matter (in press)
  • NAID: 120001130424
• [Journal Article] Development of Fully Relativistic Pseudopotentials and Application to a Thin Magnetic Film on the Metal
  • Author(s): Hosokawa, M.Tsujikawa, H.Shiroishi, T.Oda
  • Journal Title: J. Magn. Magn. Mater (in press)
  • NAID: 120000809023
• [Journal Article] Magnetic Anisotropies of Iron on the Low Index Platinum Surface
  • Author(s): M.Tsujikawa, A.Hosokawa, T.Oda
  • Journal Title: J. Magn. Magn. Mater (in press)
• [Journal Article] Electronic Structure and Magnetism of Fe-Wire in Carbon Nanotubes
  • Author(s): H.Shiroishi, T.Oda, N.Fujima
  • Journal Title: J. Magn. Magn. Mater (in press)
• [Journal Article] Structure and Magnetism in Carbon Nanotubes including Magnetic Wire
  • Author(s): H.Shiroshi, T.Oda, H.Sakashita, N.Fujima
  • Journal Title: Euro. Phys. J. D (in press)
  • NAID: 120000809006
• [Journal Article] Electronic Structure and Magnetism of Fe-Wire in Carbon Nanotubes
  • Author(s): H.Shiroishi, T.Oda, N.Fujima
  • Journal Title: J. Magn. Magn. Mater (in press)
• [Journal Article] Oxygen at High Pressures : Theoretical Approach to Monoatomic Phases
  • Author(s): T.Oda, K.Sugimori, H.Nagao, I.Hamada, S.Kagayama, M.Geshi, H.Nagara, K.Kusakabe, N.Suzuki
  • Journal Title: J. Phys. : Condens. Matter (in press)
  • NAID: 120001130423
• [Journal Article] Molecular dynamics study of the structure of compressed hydrogen in the phase III
  • Author(s): T.Ishikawa, H.Nagara, K.Kusakabe, N.Suzuki
  • Journal Title: Proceedings of the 44th EHPRG Meeting [Special issue of the High Pressure Research (HPR)], Taylor ＆ Francis (in press)
• [Presentation] リン、ハロゲン、カルコゲン高圧固体における変調構造、電荷密度波と超伝導 (2009)
  • Author(s): 長柄一誠、石河孝洋、草部浩一、鈴木直
  • Organizer: 日本物理学会
  • Place of Presentation: 立教大
  • Year and Date: 2009-03-27
• [Presentation] CsCl構造CaNの構造安定性 (2009)
  • Author(s): 下司雅章、長柄一誠
  • Organizer: 日本物理学会
  • Place of Presentation: 立教大
  • Year and Date: 2009-03-27
• [Presentation] 高圧縮カルシウムの格子ダイナミクスと超伝導 (2009)
  • Author(s): 石河孝洋、長柄一誠、草部浩一、鈴木直
  • Organizer: 日本物理学会
  • Place of Presentation: 立教大
  • Year and Date: 2009-03-27
• [Presentation] 高圧下で出現する単体の複雑構造とその原因 (2008)
  • Author(s): 長柄一誠・石河孝洋・鈴木直
  • Organizer: 高圧討論会
  • Place of Presentation: 姫路
  • Year and Date: 2008-11-14
• [Presentation] 高温超伝導を示すカルシウムIV相・V相におけるフォノンモードの解析 (2008)
  • Author(s): 石河孝洋・長柄一誠・草部浩二・鈴木直
  • Organizer: 高圧討論会
  • Place of Presentation: 姫路
  • Year and Date: 2008-11-14
• [Presentation] 高温超伝導を示すカルシウムIV相V相におけるフォノンモードの解析 (2008)
  • Author(s): 石河孝洋、長柄一誠、草部浩一、鈴木直
  • Organizer: 日本高圧学会
  • Place of Presentation: 姫路
  • Year and Date: 2008-11-12
• [Presentation] 高圧下で出現する単体の複雑構造とその原因 (2008)
  • Author(s): 長柄一誠、石河孝洋、鈴木直
  • Organizer: 日本高圧学会
  • Place of Presentation: 姫路
  • Year and Date: 2008-11-12
• [Presentation] 第一原理計算による高圧構造探索 (2007)
  • Author(s): 石河孝洋、長柄一誠、草部浩一、鈴木直
  • Organizer: 日本高圧学会
  • Place of Presentation: 倉吉
  • Year and Date: 2007-11-20
• [Presentation] 第一原理計算によるカルシウムの構造相転移と超伝導 (2007)
  • Organizer: 日本高圧学会
  • Place of Presentation: 倉吉
  • Year and Date: 2007-11-20
• [Presentation] 第一原理計算による高圧構造探索 (2007)
  • Author(s): 石河 孝洋、長柄 一誠、草部 浩一、鈴木 直
  • Organizer: 第48回高圧討論会
  • Place of Presentation: 鳥取県 倉吉市 倉吉パークスクエア
  • Year and Date: 2007-11-20
• [Presentation] Magnetism of Ca and Sr compounds: first-principles calculations (2007)
  • Author(s): 下司 雅章
  • Organizer: The 10th ASIAN workshop on first-principles electronic structure calculations (ASIAN10)
  • Place of Presentation: 広島大学東広島キャンパス
  • Year and Date: 2007-10-30
• [Presentation] 閃亜鉛鉱型ハーフメタル強磁性の統一的理解 (2007)
  • Author(s): 下司 雅章
  • Organizer: 日本物理学会2007年62回年次大会
  • Place of Presentation: 北海道大学札幌キャンパス
  • Year and Date: 2007-09-21
• [Presentation] Design of p-electron half-metals (2007)
  • Author(s): Masaaki, Geshi
  • Organizer: 2nd International Conference on Nanospintronics Design and Realization (ICNDR2)
  • Place of Presentation: Dresden, Germany
  • Year and Date: 2007-05-22
• [Presentation] 第一原理分子同力学法と格子振動計算による高圧縮水素の構造探索 (2006)
  • Author(s): 石河孝洋、長柄一誠、草部浩一、鈴木直
  • Organizer: 日本高圧学会
  • Place of Presentation: 室蘭
  • Year and Date: 2006-11-29
• [Presentation] 高圧固体酸素の構造に関する理論的研究 (2006)
  • Author(s): 小田竜樹
  • Organizer: 日本物理学会
  • Place of Presentation: 千葉大
  • Year and Date: 2006-09-23
• [Book] NATO Science Series, II Mathematics, Physics and Chemistry(Kondo effect coupled to superconductivity in ultrasmall grains) (2008)
  • Author(s): H., Nagao・S.P.Kruchinin
  • Publisher: Kluwer Academic Publishers(印刷中)
• [Book] 1.4 Multi-Gap Superconductivity in MgB2", in "Symmetry and Heterogeneity in High Temperature Superconductors [Springer, NATO Science Series II : Mathematics, Physics and Chemistry -Vol.214, Dordrecht/Boston/London](Edited by A.Bianconi) (2006)
  • Author(s): S.P.Kruchinin, H.Nagao
  • Publisher: Kluwer Academic Publishers
• [Remarks]
  • URL: http://ann.phys.sci.osaka-u.ac.jp/~tokutei/
• [Patent(Industrial Property Rights)] 磁性を有するアルカリ土類金属窒化物とその製造方法 (2006)
  • Inventor(s): 下司雅章、草部浩一、長柄一誠、鈴木直
  • Industrial Property Rights Holder: 大阪大学
  • Industrial Property Number: 2006-115018
  • Filing Date: 2006-04-18
• [Patent(Industrial Property Rights)] 磁性を有するアルカリユ類金属窒化物とその製造方法 (2006)
  • Inventor(s): ト司雅章, 鈴木直, 草部浩一, 長柄一誠
  • Industrial Property Rights Holder: 国立大学法人大阪大学
  • Filing Date: 2006-04-18