Strong Pressure Dependent Electron-Phonon Coupling in FeSe

Abstract

We have computed the correlated electronic structure of FeSe and its dependence on the A1g mode versus compression. Using the self-consistent density functional theory - dynamical mean field theory (DFT-DMFT) with continuous time quantum Monte Carlo (CTQMC), we find that there is greatly enhanced coupling between some correlated electron states and the A1g lattice distortion. Superconductivity in FeSe shows a very strong sensitivity to pressure, with an increase in Tc of almost a factor of 5 within a few GPa, followed by a drop, despite monotonic pressure dependence of almost all electronic properties. We find that the maximum A1g deformation potential behaves similar to the experimental Tc. In contrast, the maximum deformation potential in DFT for this mode increases monotonically with increasing pressure.

submitted to Physical Review Letters

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