2026-06-02T06:39:14Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:793 2021-03-26T18:22:45Z openaire_data community-mcarchive

Shinohara, Yasushi Suzuki, Takeshi Shinohara, Yasushi Lu, Yangfan Watanabe, Mari Xu, Jiadi L. Ishikawa, Kenichi Takagi, Hide Nohara, Minoru Katayama, Naoyuki Sawa, Hiroshi Fujisawa, Masami Kanai, Teruto Itatani, Jiro Mizokawa, Takashi Shin, Shik Okazaki, Kozo 2021-03-26 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 Ta<sub>2</sub>NiSe<sub>5</sub> (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. text/markdown application/gzip text/markdown https://doi.org/10.24435/materialscloud:c0-q1 oai:materialscloud.org:793 mcid:2021.49 eng Materials Cloud https://doi.org/10.1103/PhysRevB.103.L121105 https://arxiv.org/abs/2002.10037 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:w1-88 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode DFT DFPT Experimental FDARPES electron-phonon coupling Ta2NiSe5 Detecting electron-phonon coupling during photoinduced phase transition info:eu-repo/semantics/other