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  Nature of Symmetry Breaking at the Excitonic Insulator Transition: Ta2NiSe5

Mazza, G., Rösner, M., Windgätter, L., Latini, S., Hübener, H., Millis, A. J., et al. (2020). Nature of Symmetry Breaking at the Excitonic Insulator Transition: Ta2NiSe5. Physical Review Letters, 124: 197601. doi:10.1103/PhysRevLett.124.197601.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-71C9-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-71CA-7
Genre: Journal Article

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 Creators:
Mazza, G.1, 2, 3, Author
Rösner, M.4, Author
Windgätter, L.5, 6, Author              
Latini, S.6, Author
Hübener, H.6, Author
Millis, A. J.7, 8, Author
Rubio, A.6, 7, 9, Author
Georges, A.1, 2, 3, 7, Author
Affiliations:
1Department of Quantum Matter Physics, University of Geneva, ou_persistent22              
2CPHT, CNRS, Ecole Polytechnique, ou_persistent22              
3Collège de France, ou_persistent22              
4Radboud University, Institute for Molecules and Materials, ou_persistent22              
5International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266714              
6Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_persistent22              
7Center for Computational Quantum Physics, Flatiron Institute, New York, ou_persistent22              
8Department of Physics, Columbia University, New York, ou_persistent22              
9Nano-Bio Spectroscopy Group, Departamento de Física de Materiales, Universidad del País Vasco, ou_persistent22              

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 Abstract: Ta2NiSe5 is one of the most promising materials for hosting an excitonic insulator ground state. While a number of experimental observations have been interpreted in this way, the precise nature of the symmetry breaking occurring in Ta2NiSe5, the electronic order parameter, and a realistic microscopic description of the transition mechanism are, however, missing. By a symmetry analysis based on first-principles calculations, we uncover the discrete lattice symmetries which are broken at the transition. We identify a purely electronic order parameter of excitonic nature that breaks these discrete crystal symmetries and contributes to the experimentally observed lattice distortion from an orthorombic to a monoclinic phase. Our results provide a theoretical framework to understand and analyze the excitonic transition in Ta2NiSe5 and settle the fundamental questions about symmetry breaking governing the spontaneous formation of excitonic insulating phases in solid-state materials.

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Language(s): eng - English
 Dates: 2019-11-262020-04-232020-05-122020-05-15
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1911.11835
DOI: 10.1103/PhysRevLett.124.197601
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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 124 Sequence Number: 197601 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1