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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/21.11116/0000-0005-467F-F Version Permalink: http://hdl.handle.net/21.11116/0000-0006-71B0-3
Genre: Journal Article

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https://arxiv.org/abs/1911.11835 (Preprint)
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 Creators:
Mazza, G.1, 2, 3, Author
Rösner, M.4, Author
Windgätter, L.5, Author              
Latini, S.5, Author              
Hübener, H.5, Author              
Millis, A. J.6, 7, Author
Rubio, A.5, 6, 8, Author              
Georges, A.1, 2, 3, 6, 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              
5Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
6Center for Computational Quantum Physics, Flatiron Institute, New York, ou_persistent22              
7Department of Physics, Columbia University, New York, ou_persistent22              
8Nano-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. Type: 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