Nonexcitonic mechanism for electronic and structural phase transitions in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>Ta</mml:mi> <mml:mn>2</mml:mn> </mml:msub> <mml:mi>Ni</mml:mi> <mml:msub> <mml:mrow> <mm
The authors challenge a long-standing view of Ta${}_{2}$NiSe${}_{5}$ as an excitonic insulator by revealing a nonexcitonic origin for its phase transitions. Using systematic density functional theory calculations across the Ta${}_{2}$Ni(Se,S)${}_{5}$ series, they show that structural distortions and charge doping account for the observed metal-insulator transitions. The calculations explain measured angle-resolved photoemission spectra with excellent accuracy, reconciling conflicting experimental observations and establishing a lattice-driven mechanism for the transitions in this system.
Authors
- Zhenglu Li (ORCID: https://orcid.org/0000-0002-3851-9241)
- Steven G. Louie (ORCID: https://orcid.org/0000-0003-0622-0170)
- Weichen Tang (ORCID: https://orcid.org/0000-0002-1945-5369)
- Yu He (ORCID: https://orcid.org/0000-0003-0425-4529)
- Cheng Chen (ORCID: https://orcid.org/0000-0002-4636-6433)
Institutions
- University of Southern California (US)
- Lawrence Berkeley National Laboratory (US)
- California Southern University (US)
- University of California System (US)
- Yale University (US)
- University of Oxford (GB)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2025-11-06
- DOI
- https://doi.org/10.1103/ljbf-n12y
- Primary Topic
- 2D Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00