Comparison of GW band structure to semi-empirical approach for an FeSe\n monolayer

2020/06/08 by Diana Y. Qiu, Qiu, Diana Y., Sinisa Coh +5 · 1 citation
Materials Science · Physics and Astronomy · #Iron-based superconductors research #Physics of Superconductivity and Magnetism #2D Materials and Applications

paper · pdf · doi:10.48550/arxiv.2006.04539

Abstract

We present the G₀W₀ band structure, core levels, and deformation\npotential of monolayer FeSe in the paramagnetic phase based on a starting mean\nfield of the Kohn Sham density functional theory (DFT) with the PBE functional.\nWe find the GW correction increases the bandwidth of the states forming the M\npocket near the Fermi energy, while leaving the \Γ pocket roughly\nunchanged. We then compare the G₀W₀ quasiparticle band energies with the\nband structure from a simple empirical +A approach, which was recently proposed\nto capture the renormalization of the electron-phonon interaction going beyond\nDFT in FeSe, when used as a starting point in density functional perturbation\ntheory (DFPT). We show that this empirical correction succeeds in approximating\nthe GW non-local and dynamical self energy in monolayer FeSe and reproduces the\nGW band structure near the Fermi surface, the core energy levels, and the\ndeformation potential (electron-phonon coupling).\n

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