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  First-principles modelling for time-resolved ARPES under different pump–probe conditions

de Giovannini, U., Sato, S., Hübener, H., & Rubio, A. (2022). First-principles modelling for time-resolved ARPES under different pump–probe conditions. Journal of Electron Spectroscopy and Related Phenomena, 254: 147152. doi:10.1016/j.elspec.2021.147152.

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https://arxiv.org/abs/2112.13039 (Preprint)
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 Creators:
de Giovannini, U.1, 2, 3, 4, Author              
Sato, S.1, 2, 5, Author              
Hübener, H.1, 2, Author              
Rubio, A.1, 2, 6, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free Electron Laser Science, ou_persistent22              
3IKERBASQUE, Basque Foundation for Science, ou_persistent22              
4Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco UPV/EHU, ou_persistent22              
5Center for Computational Sciences, University of Tsukuba, ou_persistent22              
6Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              

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Free keywords: Time-resolved angular resolved photoelectron; spectroscopy (ARPES); Time-dependent density functional theory; Theoretical spectroscopy; Computational methods for excitation in solids
 Abstract: First-principles methods for time-resolved angular resolved photoelectron spectroscopy play a pivotal role in providing interpretation and microscopic understanding of the complex experimental data and in exploring novel observables or observation conditions that may be achieved in future experiments. Here we describe an efficient, reliable and scalable first-principles method for tr-ARPES based on time-dependent density functional theory including propagation and surface effects usually discarded in the widely used many-body techniques based on computing the non-equilibrium spectral function and discuss its application to a variety of pump–probe conditions. We identify four conditions, depending on the length of the probe relative to the excitation in the materials on the one hand and on the overlap between pump and probe on the other hand. Within this paradigm different examples of observables of time-resolved ARPES are discussed in view of the newly developed and highly accurate time-resolved experimental spectroscopies.

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Language(s): eng - English
 Dates: 2021-11-082021-06-252021-11-182021-12-222022-01
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2112.13039
DOI: 10.1016/j.elspec.2021.147152
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Project name : This work was supported by the European Research Council (ERC- 2015-AdG694097), the Cluster of Excellence ’CUI: Advanced Imag- ing of Matter’ of the Deutsche Forschungsgemeinschaft (DFG) - EXC 2056 - project ID 390715994, Grupos Consolidados (IT1249-19), par- tially by the Federal Ministry of Education and Research Grant RouTe- 13N14839, the DFG – SFB-925 – project 170620586, and JSPS KAK- ENHI Grants No. JP20K14382.
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Title: Journal of Electron Spectroscopy and Related Phenomena
  Abbreviation : J. Electron Spectrosc. Relat. Phenom.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 254 Sequence Number: 147152 Start / End Page: - Identifier: ISSN: 0368-2048
CoNE: https://pure.mpg.de/cone/journals/resource/954925524767