二维和三维PbTiSe超导性的第一性原理研究：1 \emph{T} - TiSe $_{2}$中的抑制电荷密度波
First-principles study of superconductivity in 2D and 3D forms of PbTiSe$_{2}$: Suppressed charge density wave in 1\emph{T}-TiSe$_{2}$
摘要：
层状1-$T$ -TiSe $_{2}$由于其体相和单层相的电荷密度波（CDW）和超导电性的竞争而引起了人们极大的兴趣。在这里，我们进行第一性原理计算的电子结构，声子色散，和电子-声子耦合的Pb插层1 $T$ -TiSe $_{2}$在散装和层状结构。结果表明，Pb原子的插入可以有效地抑制1 $T$ -TiSe $_{2}$中的CDW不稳定性，并消除了\textbf{q} $_{\rm{M}}$中的虚声子模. Pb 6 \emph{p}轨道直接占据在费米能级上，从而插入了超导电性.块状和层状PbTiSe $_{2}$都是声子介导的超导体，估计超导温度$T_{c}$为$\sim$ 1.6-3.8 K。对电子-声子耦合的贡献主要来自Pb和Se原子的振动。超导相关的物理量被发现可调通过改变铅含量。
英文摘要：
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}$_{\rm{M}}$. 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.
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