Quantum Monte Carlo calculations of dynamic spin excitations in FeSe

Jonathan Pelliciari
(NSLS-II, Brookhaven National Laboratory, Upton, NY, 11973, USA and Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA)

Riccardo Comin
(Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA)

Steven Johnston
(Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA and Joint Institute of Advanced Materials at The University of Tennessee, Kn)

Thomas Maier
(Center for Nanophase Materials Sciences,Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6164, USA and Computational Sciences and Engineering Division, Oak Ridge Nat)

The rich physics of bulk and monolayer FeSe has been widely studied in the condensed matter physics community. The pairing mechanism giving rise to the enhanced superconductivity of the monolayer is mainly attributed to spin fluctuations. Here we discuss unbiased dynamical cluster approximation (DCA) quantum Monte Carlo calculations to understand the physics of these compounds. Specifically, we calculate the dynamic spin susceptibility of a two-orbital Hubbard model with parameters tuned to describe both bulk and monolayer FeSe and use the maximum entropy method to perform the analytic continuation to real frequencies. We compare the DCA results with neutron scattering data for bulk FeSe as well as resonant inelastic x-ray spectroscopy (RIXS) data for the monolayer compound.

*This work was supported by the Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences, Division of Materials Sciences and Engineering.

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Bulletin of the American Physical Society

APS March Meeting 2020

Volume 65, Number 1

Monday–Friday, March 2–6, 2020; Denver, Colorado

Session M61: Fe-Based Superconductors - Mostly FeSe & FeTe

Abstract: M61.00005 : Quantum Monte Carlo calculations of dynamic spin excitations in FeSe*

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