Masayuki OCHI

Forefront Research Center, Graduate School of Science, Osaka University
1-1 Machikaneyama-cho, Toyonaka, Osaka 560-0043, Japan
Office: Science Building H-614
e-mail: ochi_at_phys.sci.osaka-u.ac.jp   (_at_ → @)

in English / in Japanese

We investigate materials propreties with first-principles calculations. Some of our recent works are listed below.

Thermoelectric effects

• H. Mori, M. Ochi, and K. Kuroki,
  "First-principles study of the electrical resistivity in zirconium dichalcogenides with multivalley bands: Mode-resolved analysis of electron-phonon scattering"
  Phys. Rev. B 104, 235144 (2021).
• K. Kurematsu, M. Ochi, H. Usui, and K. Kuroki,
  "First-principles Study of LaOPbBiS₃ and Its Analogous Compounds as Thermoelectric Materials"
  J. Phys. Soc. Jpn. 89, 024702 (2020).
• M. Ochi and K. Kuroki,
  "Comparative First-Principles Study of Antiperovskite Oxides and Nitrides as Thermoelectric Material: Multiple Dirac Cones, Low-Dimensional Band Dispersion, and High Valley Degeneracy"
  Phys. Rev. Appl. 12, 034009 (2019).
• M. Ochi, H. Mori, D. Kato, H. Usui, and K. Kuroki,
  "Thermoelectric performance of materials with CuCh₄ (Ch = S, Se) tetrahedra: Similarities and differences among their low-dimensional electronic structure from first principles"
  Phys. Rev. Mater. 2, 085401 (2018).
• M. Ochi, H. Usui, and K. Kuroki,
  "Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion"
  Phys. Rev. Appl. 8, 064020 (2017).

Strong electron correlation

• R. Mizuno, M. Ochi, and K. Kuroki,
  "Development of an efficient impurity solver in dynamical mean field theory for multiband systems: Iterative perturbation theory combined with parquet equations"
  Phys. Rev. B 104, 035160 (2021).
• N. Kitamine, M. Ochi, and K. Kuroki,
  "Designing nickelate superconductors with d⁸ configuration exploiting mixed-anion strategy"
  Phys. Rev. Research 2, 042032(R) (2020).
• M. Ochi and K. Kuroki,
  "Quantifying the stability of the anion ordering in SrVO₂H"
  Phys. Rev. B 102, 134108 (2020).
• K. Yamazaki, M. Ochi, D. Ogura, K. Kuroki, H. Eisaki, S. Uchida, and H. Aoki,
  "Superconducting mechanism for the cuprate Ba₂CuO_3+δ based on a multiorbital Lieb lattice model"
  Phys. Rev. Research 2, 033356 (2020).
• M. Ochi and K. Kuroki,
  "Effective interaction for vanadium oxyhydrides Sr_n+1V_nO_2n+1H_n (n = 1 and n → ∞): A constrained-RPA study"
  Phys. Rev. B 99, 155143 (2019).
• M. Ochi, M. Koshino, and K. Kuroki,
  "Possible correlated insulating states in magic-angle twisted bilayer graphene under strongly competing interactions"
  Phys. Rev. B 98, 081102(R) (2018).
• *Takeshi Kondo, *M. Ochi, M. Nakayama, H. Taniguchi, S. Akebi, K. Kuroda, M. Arita, S. Sakai, H. Namatame, M. Taniguchi, Y. Maeno, R. Arita, and S. Shin,
  "Orbital-Dependent Band Narrowing Revealed in an Extremely Correlated Hund's Metal Emerging on the Topmost Layer of Sr₂RuO₄"
  Phys. Rev. Lett. 117, 247001 (2016). [* equally contributed]

Topological phases

• R. Noguchi, M. Kobayashi, Z. Jiang, K. Kuroda, T. Takahashi, Z. Xu, D. Lee, M. Hirayama, M. Ochi, T. Shirasawa, P. Zhang, C. Lin, C. Bareille, S. Sakuragi, H. Tanaka, S. Kunisada, K. Kurokawa, K. Yaji, A. Harasawa, V. Kandyba, A. Giampietri, A. Barinov, T. K. Kim, C. Cacho, M. Hashimoto, D. Lu, S. Shin, R. Arita, K. Lai, T. Sasagawa, and Takeshi Kondo,
  "Evidence for a higher-order topological insulator in a three-dimensional material built from van der Waals stacking of bismuth-halide chains"
  Nat. Mater. 20, 473 (2021).    Press release (in Japanese)
• R. Noguchi, T. Takahashi, K. Kuroda, M. Ochi, T. Shirasawa, M. Sakano, C. Bareille, M. Nakayama, M. D. Watson, K. Yaji, A. Harasawa, H. Iwasawa, P. Dudin, T. K. Kim, M. Hoesch, V. Kandyba, A. Giampietri, A. Barinov, S. Shin, R. Arita, T. Sasagawa, and Takeshi Kondo,
  "A weak topological insulator state in quasi-one-dimensional bismuth iodide"
  Nature 566, 518 (2019).    Press release (in Japanese)
• Kenta Kuroda, M. Ochi, H. S. Suzuki, M. Hirayama, M. Nakayama, R. Noguchi, C. Bareille, S. Akebi, S. Kunisada, T. Muro, M. D. Watson, H. Kitazawa, Y. Haga, T. K. Kim, M. Hoesch, S. Shin, R. Arita, and Takeshi Kondo,
  "Experimental Determination of the Topological Phase Diagram in Cerium Monopnictides"
  Phys. Rev. Lett. 120, 086402 (2018).    Press release (in Japanese)
• K. Kuroda, T. Tomita, M.-T. Suzuki, C. Bareille, A. A. Nugroho, P. Goswami, M. Ochi, M. Ikhlas, M. Nakayama, S. Akebi, R. Noguchi, R. Ishii, N. Inami, K. Ono, H. Kumigashira, A. Varykhalov, T. Muro, T. Koretsune, R. Arita, S. Shin, Takeshi Kondo, and S. Nakatsuji,
  "Evidence for magnetic Weyl fermions in a correlated metal"
  Nat. Mater. 16, 1090 (2017).    Press release (in Japanese)
• L. Huang, T. M. McCormick, M. Ochi, Z. Zhao, M.-T. Suzuki, R. Arita, Y. Wu, D. Mou, H. Cao, J. Yan, N. Trivedi, and A. Kaminski,
  "Spectroscopic evidence for a type II Weyl semimetallic state in MoTe₂"
  Nat. Mater. 15, 1155 (2016).

Wave function theory

• M. Ochi,
  "TC++: First-principles calculation code for solids using the transcorrelated method"
  Comput. Phys. Commun. 287, 108687 (2023).
• M. Ochi, R. Arita, and S. Tsuneyuki,
  "Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory"
  Phys. Rev. Lett. 118, 026402 (2017).    Article (RIKEN Research)
• M. Ochi, Y. Yamamoto, R. Arita, and S. Tsuneyuki,
  "Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states"
  J. Chem. Phys. 144, 104109 (2016).
• M. Ochi and S. Tsuneyuki,
  "Second-order Møller-Plesset perturbation theory for the transcorrelated Hamiltonian applied to solid-state calculations"
  Chem. Phys. Lett. 621, 177 (2015). (Editor's Choice)
• M. Ochi and S. Tsuneyuki,
  "Optical Absorption Spectra Calculated from a First-Principles Wave Function Theory for Solids: Transcorrelated Method Combined with Configuration Interaction Singles"
  J. Chem. Theory Comput. 10, 4098 (2014).
• M. Ochi, K. Sodeyama, and S. Tsuneyuki,
  "Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: Application to band-structure calculation for some semiconductors and insulators"
  J. Chem. Phys. 140, 074112 (2014).
• M. Ochi, K. Sodeyama, R. Sakuma, and S. Tsuneyuki,
  "Efficient algorithm of the transcorrelated method for periodic systems"
  J. Chem. Phys. 136, 094108 (2012).

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