Development of superconducting density functional theory and its application

2017 Fiscal Year Final Research Report

• Project/Area Number: 15H03696
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Condensed matter physics II
• Research Institution: Institute of Physical and Chemical Research
• Principal Investigator: Arita Ryotaro 国立研究開発法人理化学研究所, 創発物性科学研究センター, チームリーダー (80332592)
• Co-Investigator(Kenkyū-buntansha): 是常 隆 東北大学, 理学研究科, 准教授 (90391953)
• Co-Investigator(Renkei-kenkyūsha): AKASHI Ryosuke 東京大学, 理学(系)研究科(研究院), 助教 (40734356)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 超伝導密度汎関数理論 / 第一原理計算 / 高温超伝導 / トポロジカル超伝導

Outline of Final Research Achievements

We have developed (1) an efficient method to calculate the electron-phonon coupling constant which gives rapid convergence with respect to the size of the k-mesh, (2) a method to calculate the effect of the spin-orbit coupling on the electron-phonon coupling, and (3) a method to quantify the instability of odd-parity superconductivity. With these methods, we have studied superconductivity in F-doped LaOBiS2, In-doped topological crystalline insulator SnTe, Cu-doped topological insulator Bi2Se3. We have also developed a first-principles method based on the Migdal-Eliashberg theory considering the effects of zero-point motion, anharmonicity, retardation effect, the vertex correction (going beyond the standard Migdal approximation), and studied high temperature superconductivity in H3S under high pressure.

Free Research Field

物性理論