Takeshi Suzuki1,
Yasushi Shinohara2,3*,
Yangfan Lu4,
Mari Watanabe1,
Jiadi Xu1,
Kenichi L. Ishikawa2,3,5,
Hide Takagi4,6,
Minoru Nohara7,
Naoyuki Katayama8,
Hiroshi Sawa8,
Masami Fujisawa1,
Teruto Kanai1,
Jiro Itatani1,
Takashi Mizokawa9,
Shik Shin1,10,11,12,
Kozo Okazaki1,10,12,13
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
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
No Explore or Discover sections associated with this archive record.
Files
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 |
External references
Journal reference
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, and Kozo Okazaki, Phys. Rev. B 103, L121105 (2021)
doi:10.1103/PhysRevB.103.L121105
Preprint
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, and Kozo Okazaki, arXiv:2002.10037
Keywords
DFT
DFPT
Experimental
FDARPES
electron-phonon coupling
Ta2NiSe5