Abstract
We implemented the density functional theory to study the effect of strain on the optical conductivity in 1T monolayer FeCl2 within the collinear structure. The computational calculation was run based on the Kubo-Greenwood formulation. We showed that the peak of optical conductivity would be shifted by applying strain. This indicates that the optical conductivity is sensitive to the strain. Moreover, we also found that the half-metallicity in the band dispersion disappeared as the lattice parameter was compressed so highly.
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