Takeshi Suzuki¹, Yasushi Shinohara^2,3*, Yangfan Lu⁴, Mari Watanabe¹, Jiadi Xu¹, Kenichi L. Ishikawa^2,3,5, Hide Takagi^4,6, Minoru Nohara⁷, Naoyuki Katayama⁸, Hiroshi Sawa⁸, Masami Fujisawa¹, Teruto Kanai¹, Jiro Itatani¹, Takashi Mizokawa⁹, Shik Shin^1,10,11,12, Kozo Okazaki^1,10,12,13

1 Institute for Solid State Physics, The University of Tokyo, Kashiwa, Chiba 277-8581, Japan

2 Photon Science Center, Graduate School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan

3 Department of Nuclear Engineering and Management, Graduate School of Engineering, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan

4 Department of Physics, University of Tokyo, Hongo, Tokyo 113-0033, Japan

5 Research Institute for Photon Science and Laser Technology, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan

6 Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany

7 Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530, Japan

8 Department of Applied Physics, Nagoya University, Nagoya 464-8603, Japan

9 School of Advanced Science and Engineering, Waseda University, Shinjuku, Tokyo 169-8555, Japan

10 AIST-UTokyo Advanced Operando-Measurement Technology Open Innovation Laboratory (OPERAND-OIL), Kashiwa, Chiba 277-8581, Japan

11 Office of University Professor, The University of Tokyo, Kashiwa, Chiba 277-8581, Japan

12 Material Innovation Research Center, The University of Tokyo, Kashiwa, Chiba 277-8561, Japan

13 Trans-scale Quantum Science Institute, The University of Tokyo, Bunkyo-ku, Tokyo 113-0033, Japan

* Corresponding authors emails: shinohara@atto.t.u-tokyo.ac.jp

DOI10.24435/materialscloud:c0-q1 [version v1]

Publication date: Mar 26, 2021

How to cite this record

Takeshi Suzuki, Yasushi Shinohara, Yangfan Lu, Mari Watanabe, Jiadi Xu, Kenichi L. Ishikawa, Hide Takagi, Minoru Nohara, Naoyuki Katayama, Hiroshi Sawa, Masami Fujisawa, Teruto Kanai, Jiro Itatani, Takashi Mizokawa, Shik Shin, Kozo Okazaki, Detecting electron-phonon coupling during photoinduced phase transition, Materials Cloud Archive 2021.49 (2021), https://doi.org/10.24435/materialscloud:c0-q1

Description

This record contains the data supporting our recent findings on electron-phonon coupling during photoinduced phase transition. We measure mode- and band-selective electron-phonon couplings during the photoinduced insulator-to-metal phase transition in Ta₂NiSe₅ (TNS) by frequency-domain angle-resolved photoemission spectroscopy (FDARPES). FDARPES gives us rich information about which band more couples which phonon mode by seeing frequency components of time-resolved angle-resolved photoemission spectra. The experiments indicate 2 THz and 3 THz phonon modes associated with the metallic and semiconducting phases. To get a more atomistic picture of the oscillation, we perform phonon-mode calculations relying on the density-functional theory (DFT). The computational scheme itself is very standard that density-functional-perturbation theory (DFPT) with semilocal or local exchange-correlation functionals. However, the required computational resources were rather huge, 25,000 core-hour, for a single DFPT with atomic position optimization having 0.1 eV/nm force accuracy for more satisfactory computational parameters. Therefore, the data must be worth as a benchmark within DFT-level calculation for TNS.

Materials Cloud sections using this data

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File name	Size	Description
README.md MD5md5:bb66e2ebeac84d7ac648e8ff19834b89	7.9 KiB	README text
files.tar.gz MD5md5:aaa0ba3ffab5b4fa1ea4cbd82b653f8e	898.6 MiB	Relevant files for the calculation, details written in README.md

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Keywords

DFT DFPT Experimental FDARPES electron-phonon coupling Ta2NiSe5