Mode-Resolved Electron-Phonon Fingerprints Map Topological Protection in Lithium Beyond Born-Oppenheimer

We present a mode-resolved analysis of electron-phonon interactions in lithium under extreme conditions that identifies protected regions of k-space. The Li BCC phase exhibits topologically protected degenerate bands at the Fermi level that inhibit superconductivity by preventing gap formation via electron-phonon coupling. In contrast, the 9R and cl16 phase lacks the relevant symmetry protection. In the 9R phase, the strong electron-phonon interactions dynamically couple to degenerate valence and conduction bands opening an energy gap and lowering the ground-state energy. This stabilization energy, though small in magnitude, is comparable to the total energy difference between the BCC and 9R phases. Through mode-resolved calculations, we identify distinctive electron-phonon interaction patterns, including pole-like non-adiabatic coupling terms, localized spikes indicative of topological protection, and broad parabolic regions associated with conventional coupling. The same framework localizes the soft-mode instability in high-pressure FCC Li to a highly confined strong-coupling pocket in k-space (near X), with rapid suppression away from that point by symmetry-driven protection. We introduce the concept of "topological superposition energy," a quantum stabilization mechanism arising from the coherent mixing of conduction and valence states mediated by lattice vibrations. Near quasi-degenerate doublets, we show that these pole-like features directly reflect large lattice nonadiabatic coupling terms (NACTs), providing a quantitative link between the curvature fingerprints and interband derivative couplings. We further map the most strongly coupled doublets onto a mode-resolved spin-boson Hamiltonian, using the ratio of degeneracy lifting energy and phonon energy to gauge how effectively a phonon mode can drive degeneracy lifting and gap formation across the different Li phases. This mode-resolved, non-adiabatic approach thus converts electron-phonon data into a predictive k-space atlas of where symmetry blocks or enables gap formation, reconciling low-temperature and pressure-induced behavior in elemental lithium and offering a transferable recipe for other quantum materials.

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Publication Details

Journal
Journal of Physics Condensed Matter
Published
2026-03-27
DOI
https://doi.org/10.1088/1361-648x/ae585f
Primary Topic
Topological Materials and Phenomena
Type
article
Field-Weighted Citation Impact
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article

Mode-Resolved Electron-Phonon Fingerprints Map Topological Protection in Lithium Beyond Born-Oppenheimer

Jiří Hostaš, Hsu Kiang Ooi, Hang Hu, Junan Lin et al.
Journal of Physics Condensed Matter
Topological Materials and Phenomena
article

Mode-Resolved Electron-Phonon Fingerprints Map Topological Protection in Lithium Beyond Born-Oppenheimer

Jiří Hostaš, Hsu Kiang Ooi, Hang Hu, Junan Lin, Mohammad Sajjad Ghaemi, Boniface Yogendran, Anguang Hu
article en

Abstract

We present a mode-resolved analysis of electron-phonon interactions in lithium under extreme conditions that identifies protected regions of k-space. The Li BCC phase exhibits topologically protected degenerate bands at the Fermi level that inhibit superconductivity by preventing gap formation via electron-phonon coupling. In contrast, the 9R and cl16 phase lacks the relevant symmetry protection. In the 9R phase, the strong electron-phonon interactions dynamically couple to degenerate valence and conduction bands opening an energy gap and lowering the ground-state energy. This stabilization energy, though small in magnitude, is comparable to the total energy difference between the BCC and 9R phases. Through mode-resolved calculations, we identify distinctive electron-phonon interaction patterns, including pole-like non-adiabatic coupling terms, localized spikes indicative of topological protection, and broad parabolic regions associated with conventional coupling. The same framework localizes the soft-mode instability in high-pressure FCC Li to a highly confined strong-coupling pocket in k-space (near X), with rapid suppression away from that point by symmetry-driven protection. We introduce the concept of "topological superposition energy," a quantum stabilization mechanism arising from the coherent mixing of conduction and valence states mediated by lattice vibrations. Near quasi-degenerate doublets, we show that these pole-like features directly reflect large lattice nonadiabatic coupling terms (NACTs), providing a quantitative link between the curvature fingerprints and interband derivative couplings. We further map the most strongly coupled doublets onto a mode-resolved spin-boson Hamiltonian, using the ratio of degeneracy lifting energy and phonon energy to gauge how effectively a phonon mode can drive degeneracy lifting and gap formation across the different Li phases. This mode-resolved, non-adiabatic approach thus converts electron-phonon data into a predictive k-space atlas of where symmetry blocks or enables gap formation, reconciling low-temperature and pressure-induced behavior in elemental lithium and offering a transferable recipe for other quantum materials.

Journal of Physics Condensed Matter
Defence Research and Development Canada (CA), Department of National Defence (CA), National Research Council Canada (CA)
Affordable and clean energy
Openalex Percentile: Top 4%
Topological Materials and Phenomena
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