ArXiv · 2026
Controlling phase selection among competing charge-density-wave (CDW) instabilities remains challenging in two-dimensional materials. Here, first-principles calculations show that Janus-induced intrinsic tensile strain redirects the off-M soft-mode tendency of NbS₂ to the M point in NbSSiAs₂, selecting a 2×2 CDW reconstruction. Electron-phonon coupling analysis identifies momentum-selective coupling between Nb-derived states and a longitudinal acoustic mode as the origin of the M-point instability. The reconstructed phase hosts two nearly degenerate Nb-trimerized configurations whose relative stability is tuned by biaxial strain. Both configurations retain phonon-mediated superconductivity on the 6-7 K scale, indicating the coexistence of CDW order and superconductivity. Compressive strain favors the 1+3-hollow configuration and induces a band-inverted, Z₂-nontrivial state while preserving superconductivity. Together, these results identify Janus-induced intrinsic strain as an internal structural route for CDW phase selection, whereas external strain provides access to a regime in which CDW order, topology, and superconductivity coexist.
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