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.

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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
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article

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

Zhenglu Li, Steven G. Louie, Weichen Tang, Yu He et al.
Physical review. B./Physical review. B
2D Materials and Applications
article

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

Zhenglu Li, Steven G. Louie, Weichen Tang, Yu He, Cheng Chen
article en

Abstract

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.

Physical review. B./Physical review. BVol. 112(20)
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)
Openalex Percentile: Top 74%
2D Materials and Applications
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