论文标题
GW带结构与半经验方法的比较
Comparison of GW band structure to semi-empirical approach for an FeSe monolayer
论文作者
论文摘要
我们基于具有PBE功能的Kohn Sham Sham Sham Mentive函数理论（DFT）的起始平均值（g $ _0 $ w $ _0 $ bant结构，核心水平和单层FESE的启动平均值）的单层FESE的变形潜力。我们发现，GW校正增加了在费米能源附近形成$ m $袋装的州的带宽，同时使$γ$口袋大致不变。然后，我们将g $ _0 $ w $ _0 $ quasiparticle带能量与从简单的经验 +A方法中的频带结构进行了比较，该方法最近被提议捕获Electron-Phonon相互作用的重新归一化，而不是FESE的DFT超出DFT，当时用作密度函数函数功能的起点（DPPT）。我们表明，这种经验校正成功地近似单层FESE中的GW非本地和动力学自我，并重现了费米表面附近的GW带结构，核心能级和变形电势（电子 - phonon耦合）。
We present the G$_0$W$_0$ band structure, core levels, and deformation potential of monolayer FeSe in the paramagnetic phase based on a starting mean field of the Kohn Sham density functional theory (DFT) with the PBE functional. We find the GW correction increases the bandwidth of the states forming the $M$ pocket near the Fermi energy, while leaving the $Γ$ pocket roughly unchanged. We then compare the G$_0$W$_0$ quasiparticle band energies with the band structure from a simple empirical +A approach, which was recently proposed to capture the renormalization of the electron-phonon interaction going beyond DFT in FeSe, when used as a starting point in density functional perturbation theory (DFPT). We show that this empirical correction succeeds in approximating the GW non-local and dynamical self energy in monolayer FeSe and reproduces the GW band structure near the Fermi surface, the core energy levels, and the deformation potential (electron-phonon coupling).
