Electronic Structure of $\text{Fe}{\text{Se}}_{1-x}{\text{Te}}_x$ Studied by X-ray Spectroscopy and Density Functional Theory

Abstract

We study the electronic properties of the $\text{Fe}{\text{Se}}_{1-x}{\text{Te}}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the density of states reveals marked differences in the distribution of the $5p$ states of Te for $x>0$. We think that this finding can be associated with the fact that superconductivity is suppressed in FeTe. Moreover, using resonant inelastic X-ray scattering, we estimate the spin state of our system which can be correlated to the magnetic order. We find that the spin state of the $\text{Fe}{\text{Se}}_{1-x}{\text{Te}}_x$ system fluctuates, as a function of $x$, between $S=0$ and $S=2$ with Fe in FeSe in the highest spin state. Finally, our DFT calculations nicely reproduce the X-ray emission spectra performed at the Fe $L$-edge (which probe the occupied states) and suggest that the $\text{Fe}{\text{Se}}_{1-x}{\text{Te}}_x$ system can be considered at most as a moderately correlated system.

5 figures, 27 pages. Article accepted in The Journal of Physical Chemistry C

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