First-principles calculation of the superconducting transition temperature: Developing the method for electronic properties towards the exchange effects

• Project/Area Number: 15K20940
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Condensed matter physics II
• Research Institution: The University of Tokyo
• Principal Investigator: AKASHI Ryosuke 東京大学, 大学院理学系研究科(理学部), 助教 (40734356)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000); Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2016: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2015: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
• Keywords: 計算物理学 / 高温超伝導

Outline of Final Research Achievements

The resistivity of metals drops to zero when cooled down to extremely low temperature. A simulation method for the possible temperature where this superconducting phenomenon occurs (Tc) using only the crystal structure of the material will enable us efficient exploration of high-temperature superconductors. In this project, we have developed such method to calculate Tc from the first-principles. The major results are as follows: 1) Extension of the method to include the effect of ferromagnetic fluctuation on Tc 2) Elucidation of the origin of the recently discovered high-Tc superconductivity in compressed hydrogen sulfide. These results yielded a) international projects using the developed method and b) a general theory to control a specific electronic property. These outcomes are utilizable for future exploration of the superconducting materials and study on possible mechanisms for high Tc.

Research Products

• [Int'l Joint Research] The University of Cambridge(United Kingdom)
• [Int'l Joint Research] Skolkovo Inst. Sci. Tech.(ロシア連邦)
• [Int'l Joint Research] The University of Cambridge(United Kingdom)
• [Journal Article] Weak phonon-mediated pairing in BiS2 superconductor from first principles (2017)
  • Author(s): Corentin Morice, Ryosuke Akashi, Takashi Koretsune, Siddharth S. Saxena, and Ryotaro Arita
  • Journal Title: Physical Review B Volume: 95 Issue: 18 Pages: 180505-180505
  • DOI: 10.1103/physrevb.95.180505
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Interference of the Bloch phase in layered materials with stacking shifts (2017)
  • Author(s): R. Akashi, Y. Iida, K. Yamamoto, and K. Yoshizawa
  • Journal Title: Physical Review B Volume: 95 Issue: 24 Pages: 245401-245401
  • DOI: 10.1103/physrevb.95.245401
  • Peer Reviewed
• [Journal Article] Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors (2017)
  • Author(s): Ryotaro Arita, Takashi Koretsune, Shiro Sakai, Ryosuke Akashi, Yusuke Nomura, Wataru Sano
  • Journal Title: Advanced Materials Volume: 20 Issue: 25 Pages: 16024211-19
  • DOI: 10.1002/adma.201602421
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Refined phase diagram of the H-S system with high-Tc superconductivity (2017)
  • Author(s): I. Kruglov, R. Akashi, S. Yoshikawa, A. R. Oganov, and M. M. D. Esfahani
  • Journal Title: Physical Review B Volume: 96 Issue: 22 Pages: 220101-220101
  • DOI: 10.1103/physrevb.96.220101
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Efficient method for calculating spatially extended electronic states of large systems with a divide-and-conquer approach (2017)
  • Author(s): S. Yamada, F. Shimojo, R. Akashi, and S. Tsuneyuki
  • Journal Title: Physical Review B Volume: 95 Issue: 4 Pages: 045106-045106
  • DOI: 10.1103/physrevb.95.045106
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] "Anisotropic superconducting gaps in YNi 2 B 2 C: A first-principles investigation" (2017)
  • Author(s): M Kawamura, R Akashi, and S Tsuneyuki
  • Journal Title: Physical Review B Volume: 95 Issue: 5 Pages: 054506-054506
  • DOI: 10.1103/physrevb.95.054506
  • Peer Reviewed
• [Journal Article] "Numerical investigation of triexciton stabilization in diamond with multiple valleys and bands" (2017)
  • Author(s): H Katow, J Usukura, R Akashi, K Varga, and S Tsuneyuki
  • Journal Title: Physical Review B Volume: 95 Issue: 12 Pages: 125205-125205
  • DOI: 10.1103/physrevb.95.125205
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Strong Bilayer Coupling Induced by the Symmetry Breaking in the Monoclinic Phase of BiS2-Based Superconductors (2016)
  • Author(s): M. Ochi, R. Akashi, and K. Kuroki
  • Journal Title: J. Phys. Soc. Jpn. Volume: 85 Issue: 9 Pages: 094705-094705
  • DOI: 10.7566/jpsj.85.094705
  • NAID: 210000134088
  • Peer Reviewed
• [Journal Article] Possible "Magneli" Phases and Self-Alloying in the Supercoducting Sulfur hydride (2016)
  • Author(s): R. Akashi, W.Sano, R. Arita and S. Tsuneyuki
  • Journal Title: Phys. Rev. Lett. Volume: 117 Issue: 7 Pages: 075503-075503
  • DOI: 10.1103/physrevlett.117.075503
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures (2016)
  • Author(s): J. Y. Xue, T. Izumi, A. Yoshii, K. Ikemoto, T. Koretsune, R. Akashi, R. Arita, H. Taka, H. Kita, S. Sato, H. Isobe
  • Journal Title: Chemical Science Volume: 7 Issue: 2 Pages: 896-896
  • DOI: 10.1039/c5sc03807c
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Effect of Van Hove singularities on high-Tc superconductivity in H3S (2016)
  • Author(s): W. Sano, T. Koretsune, T. Tadano, R. Akashi, and R. Arita
  • Journal Title: Physical Review B Volume: 93 Issue: 9 Pages: 094525-094525
  • DOI: 10.1103/physrevb.93.094525
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides (2015)
  • Author(s): R. Akashi, M. Kawamura, S. Tsuneyuki, Y. Nomura, and R. Arita
  • Journal Title: Physical Review B Volume: 91 Issue: 22 Pages: 224513-224513
  • DOI: 10.1103/physrevb.91.224513
  • Peer Reviewed
• [Journal Article] Two-dimensional valley electrons and excitons in noncentrosymmetric 3R-MoS2 (2015)
  • Author(s): R. Akashi, M. Ochi, S. Bordacs, R. Suzuki, Y. Tokura, Y. Iwasa, and R. Arita
  • Journal Title: Physical Review Applied Volume: 4 Issue: 1 Pages: 014002-014002
  • DOI: 10.1103/physrevapplied.4.014002
  • Peer Reviewed / Int'l Joint Research
• [Presentation] 第一原理計算による硫化水素における圧力誘起超伝導の研究 (2018)
  • Author(s): 明石遼介
  • Organizer: 第二回かけはし研究会「温度変化で発電するモバイル発電器」
  • Invited
• [Presentation] "Weak phonon-mediated pairing in BiS2 superconductor from first principles" (2017)
  • Author(s): C. Morice, R. Akashi, T. Koretsune, S. S. Saxena, and R. Arita
  • Organizer: APS March Meeting 2017
  • Place of Presentation: New Orleans (USA)
  • Year and Date: 2017-03-13
  • Int'l Joint Research
• [Presentation] Quantifying the Impact of Plasmon and Paramagnon Effects in "Conventional" Superconductors from the First Principles (2017)
  • Author(s): Ryosuke Akashi
  • Organizer: Interdisciplinary Symposium on Modern Density Functional Theory (iDFT)
  • Int'l Joint Research / Invited
• [Presentation] Plasmon and paramagnon effects in "conventional" superconductors studied with density functional theory (2017)
  • Author(s): Ryosuke Akashi
  • Organizer: Electron Correlation in Superconductors and Nanostructures (ECSN-2017)
  • Int'l Joint Research / Invited
• [Presentation] First-principles study of superconductors: recent advances (2017)
  • Author(s): Ryosuke Akashi
  • Organizer: 20th Asian workshop on First-Principles Electronic Structure Calculations (ASIAN-20)
  • Int'l Joint Research / Invited
• [Presentation] Interference of the Bloch phase in stacked periodic structures (2017)
  • Author(s): Ryosuke Akashi
  • Organizer: 第47回トポロジカル物質科学セミナー
  • Invited
• [Presentation] スピン揺らぎ効果を取り入れた超伝導転移温度の第一原理計算II: 動的揺らぎの考慮およびプラズモン効果との競合 (2017)
  • Author(s): 堤建太朗、河村光晶、◯明石遼介、常行真司
  • Organizer: 日本物理学会 2017年秋季大会
• [Presentation] 層状物質における電子状態の積層パターン依存性についての一般論 (2017)
  • Author(s): 明石遼介、飯田耀、山本航平、吉澤香奈子
  • Organizer: 日本物理学会 2017年秋季大会
• [Presentation] 超伝導密度汎関数理論の発展:理論および応用 (2017)
  • Author(s): 明石遼介
  • Organizer: NIMS-MANA 理論グループセミナー
  • Invited
• [Presentation] "高圧下硫化水素超伝導体におけるマグネリ相" (2016)
  • Author(s): 明石遼介
  • Organizer: 超伝導研究の最先端：多自由度、非平衡、電子相関、トポロジー
  • Place of Presentation: 京都大学(京都府京都市)
  • Year and Date: 2016-10-10
  • Invited
• [Presentation] "高圧下硫化水素超伝導体におけるマグネリ相と低Tc-高Tc相変態" (2016)
  • Author(s): 明石遼介，佐野航，有田亮太郎，常行真司
  • Organizer: 日本物理学会 2016年秋季大会
  • Place of Presentation: 金沢大学(石川県金沢市)
  • Year and Date: 2016-09-13
• [Presentation] "General relation between interference of the Bloch phase and stacking geometry in layered materials" (2016)
  • Author(s): R. Akashi
  • Organizer: ATI2016 Nano Carbon Zao Meeting (Zao 16)
  • Place of Presentation: たかみや瑠璃倶楽リゾート(山形県蔵王市)
  • Year and Date: 2016-07-19
  • Int'l Joint Research
• [Presentation] "Emergent Magneli-type crystal phases and their mixture in pressurized sulfur hydride" (2016)
  • Author(s): R. Akashi, W. Sano, R. Arita, and S. Tsuneyuki
  • Organizer: SUPERSTRIPES2016
  • Place of Presentation: Ischia (Italy)
  • Year and Date: 2016-06-23
  • Int'l Joint Research / Invited
• [Presentation] "Magneli-type phases as the missing link of the low-Tc--high-Tc superconducting phases in compressed sulfur hydride" (2016)
  • Author(s): R. Akashi, M. Kawamura, W. Sano, Y. Nomura, R. Arita, and S. Tsuneyuki
  • Organizer: International Workshop: Towards Room Temperature Superconductivity: Hydrides and More
  • Place of Presentation: Rome (Italy)
  • Year and Date: 2016-05-09
  • Int'l Joint Research
• [Presentation] 硫化水素超伝導の理論的研究の現状 (2016)
  • Author(s): 明石遼介
  • Organizer: 日本物理学会 2016年年次大会
  • Place of Presentation: 東北学院大学 泉キャンパス(宮城県仙台市)
  • Year and Date: 2016-03-19
  • Invited
• [Presentation] Superconductivity in compressed sulfur hydride: Dependences on pressure, composition, and crystal structure from first principles (2016)
  • Author(s): R. Akashi
  • Organizer: APS March Meeting 2016
  • Place of Presentation: Baltimore, USA
  • Year and Date: 2016-03-14
  • Int'l Joint Research / Invited
• [Presentation] 硫化水素における高温超伝導：第一原理計算の立場から (2016)
  • Author(s): 明石遼介
  • Organizer: 第13回水素量子アトミクス研究会
  • Place of Presentation: 東京大学生産技術研究所(東京都目黒区)
  • Year and Date: 2016-02-18
  • Invited
• [Presentation] 第一原理計算に基づく高圧下硫化水素における超伝導の研究 (2016)
  • Author(s): 明石遼介
  • Organizer: 田仲研究室セミナー
  • Place of Presentation: 名古屋大学 東山キャンパス(愛知県名古屋市)
  • Year and Date: 2016-01-22
  • Invited
• [Presentation] "Possible `Magneli` phases in sulfur hydride under high pressure" (2016)
  • Author(s): R. Akashi
  • Organizer: The 2nd Extreme Materials Science Workshop
  • Place of Presentation: 理化学研究所(埼玉県和光市)
  • Int'l Joint Research / Invited
• [Presentation] "First-principles study on superconducting sulfur hydride under high pressure" (2016)
  • Author(s): 明石遼介
  • Organizer: TIA"かけはし"ポスター交流会
  • Place of Presentation: エポカルつくば(茨城県つくば市)
• [Presentation] 圧力下硫化水素における高温超伝導の第一原理計算に基づく研究 (2015)
  • Author(s): 明石遼介
  • Organizer: 物性研短期研究会「低次元電子系におけるエキシトニック相の新展開」
  • Place of Presentation: 東京大学物性研究所(千葉県柏市)
  • Year and Date: 2015-11-26
  • Invited
• [Presentation] First-Principles Study of the High-Tc Superconductivity in Compressed Sulfur Hydride (2015)
  • Author(s): R. Akashi, M. Kawamura, S. Tsuneyuki, Y. Nomura and R. Arita
  • Organizer: 28th International Symposium on Superconductivity（ISS2015)
  • Place of Presentation: タワーホール船堀(東京都江戸川区)
  • Year and Date: 2015-11-16
  • Int'l Joint Research / Invited
• [Presentation] Stacking-based control of electron interlayer hopping: MoS2 and other materials (2015)
  • Author(s): R. Akashi, S. Tsuneyuki and R. Arita
  • Organizer: Energy, Materials, Nanotechnology (EMN) Bangkok meeting
  • Place of Presentation: Bangkok, Thailand
  • Year and Date: 2015-11-11
  • Int'l Joint Research / Invited
• [Presentation] 高圧下硫化水素における高温超伝導の第一原理計算による解析 (2015)
  • Author(s): 明石遼介, 河村光晶, 常行真司, 野村悠祐, 有田亮太郎
  • Organizer: 日本物理学会 2015年秋季大会
  • Place of Presentation: 関西大学(大阪府吹田市)
  • Year and Date: 2015-09-16
• [Presentation] Density functional theory for plasmon-assisted superconductivity: Development and its applications (2015)
  • Author(s): R. Akashi
  • Organizer: Psi-k 2015 conference
  • Place of Presentation: San Sebastian, Spain
  • Year and Date: 2015-09-06
  • Int'l Joint Research
• [Presentation] Fully non-empirical study on superconductivity in compressed sulfur hydrides (2015)
  • Author(s): R. Akashi, M. Kawamura, S. Tsuneyuki, Y. Nomura and R. Arita
  • Organizer: Materials and Mechanisms of Superconductivity (M2S) 2015
  • Place of Presentation: Geneva, Switzerland
  • Year and Date: 2015-08-22
  • Int'l Joint Research
• [Presentation] 高圧下硫化水素における高温超伝導の第一原理計算による解析 (2015)
  • Author(s): 明石遼介
  • Organizer: 物性セミナー
  • Place of Presentation: 東京大学駒場キャンパス (東京都目黒区)
  • Year and Date: 2015-07-24
  • Invited
• [Book] 固体物理 vol. 51 No. 11 (2016)
  • Author(s): 明石遼介，是常隆，有田亮太郎，常行真司
  • Total Pages: 21
  • Publisher: アグネ技術センター