Comparison of GW band structure to semiempirical approach for an FeSe monolayer

Article

关键词: HIGH-TEMPERATURE SUPERCONDUCTIVITY;    QUASI-PARTICLE;    APPROXIMATION;    FILMS;   

DOI  :  10.1103/PhysRevB.101.235154

来源: SCIE

【 摘 要 】

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 Gamma 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. 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).

【 授权许可】

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