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• W3037129652 abstract "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 Perdew, Burke, and Ernzerhof functional. We find the GW correction increases the bandwidth of the states forming the $M$ pocket near the Fermi energy, while leaving the $mathrm{ensuremath{Gamma}}$ pocket roughly unchanged. We then compare the ${G}_{0}{W}_{0}$ quasiparticle band energies with the band structure from a simple empirical $+mathrm{A}$ 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. We show that this empirical correction succeeds in approximating the GW nonlocal 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)." @default.
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• W3037129652 date "2020-06-22" @default.
• W3037129652 modified "2023-10-07" @default.
• W3037129652 title "Comparison of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> band structure to semiempirical approach for an FeSe monolayer" @default.
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• W3037129652 doi "https://doi.org/10.1103/physrevb.101.235154" @default.
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