Nature of Symmetry Breaking at the Excitonic Insulator Transition: Ta2NiSe5

Mazza, G.; Rösner, M.; Windgätter, L.; Latini, S.; Hübener, H.; Millis, A. J.; Rubio, A.; Georges, A.

doi:10.1103/PhysRevLett.124.197601

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Nature of Symmetry Breaking at the Excitonic Insulator Transition: Ta₂NiSe₅

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Windgätter, L.
International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

Latini, S.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

Hübener, H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

Rubio, A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Computational Quantum Physics, Flatiron Institute, New York;
Nano-Bio Spectroscopy Group, Departamento de Física de Materiales, Universidad del País Vasco;

External Resource

https://arxiv.org/abs/1911.11835
(プレプリント)

https://dx.doi.org/10.1103/PhysRevLett.124.197601
(出版社版)

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PhysRevLett.124.197601.pdf
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suppl_TNS_final.pdf
(付録資料), 630KB

引用

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

引用: https://hdl.handle.net/21.11116/0000-0006-71C9-8

要旨

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.