First-principles study of superconductivity in 2D and 3D forms of PbTiSe${}_2$: Suppressed charge density wave in 1\emph{T}-TiSe${}_2$

Abstract

Layered 1$T$-TiSe${}_2$ has attracted much interest for the competition of charge density wave (CDW) and superconductivity in its bulk and even monolayer forms. Here we perform first-principles calculations of the electronic structure, phonon dispersion, and electron-phonon coupling of the Pb-intercalated 1$T$-TiSe${}_2$ in bulk and layered structures. Results show that upon the Pb atom intercalation, the CDW instability in 1$T$-TiSe${}_2$ can be effectively suppressed, accompanied by the removal of the imaginary phonon modes at \textbf{q}${}_{\mathrm{M}}$. The Pb 6\emph{p} orbitals occupy directly at the Fermi level, which hence intercalates the superconductivity. Both bulk and layered PbTiSe${}_2$ are phonon-mediated superconductors, with estimated superconducting temperature $T_c$ to be $\sim$1.6-3.8 K. The main contribution to the electron-phonon coupling is from the vibrations of Pb and Se atoms. The superconducting related physical quantities are found tunable by varying Pb content.

arXiv comment7 pages, 7 figures

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