• Accepted Paper

Suppression of charge density wave and superconductivity in a lithiated NbSe2 monolayer

Hari Paudyal and Michael E. Flatté

Phys. Rev. B - Accepted 25 August, 2026

DOI: https://doi.org/10.1103/hsx9-9nwd

Abstract

We present an ab initio investigation of the long-range charge density wave (CDW) order and superconducting properties of the pristine and lithiated NbSe2 monolayer. Stable CDW structures are obtained through atomic reconstruction driven by soft-mode distortions and lithiation, respectively, lead to significant electronic modifications that suppress the CDW order. This suppression is attributed to anisotropic atomic distortions, along with a reduction in the electronic density of states at the Fermi level. As a result, the electron-phonon coupling strength is suppressed, particularly in the lithiated structure, due to reduced contributions from low-frequency phonons, primarily associated with in-plane Nb vibrations. Finally, we observe a sizable anisotropy in the superconducting gap on the Fermi surface, with a superconducting transition temperature of approximately 8 K in the distorted, and 4 K in the lithiated, CDW NbSe2 monolayer.

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