Possible Superconductivity in Fe-Sb Based Materials: Density Functional Study of LiFeSb

TL;DR

This study uses density functional theory to explore the potential for superconductivity in the hypothetical LiFeSb compound, revealing structural stability and electronic similarities to known Fe-based superconductors, suggesting possible superconductivity if magnetic order is suppressed.

Contribution

First theoretical investigation of LiFeSb indicating its stability and electronic properties similar to Fe-based superconductors, proposing it as a candidate for superconductivity.

Findings

LiFeSb is dynamically stable with no unstable phonon modes.

LiFeSb has electronic and magnetic properties similar to Fe-based superconductors.

Potential for superconductivity if spin density wave is suppressed.

Abstract

We investigate the electronic and other properties of the hypothetical compound LiFeSb in relation to superconducting LiFeAs and FeSe using density functional calculations. The results show that LiFeSb in the LiFeAs structure would be dynamically stable in the sense of having no unstable phonon modes, and would have very similar electronic and magnetic properties to the layered Fe based superconductors. Importantly, a very similar structure for the Fermi surface and a spin density wave related to but stronger than that in the corresponding As compound is found. These results are indicative of possible superconductivity analogous to the Fe-As based compounds if the spin density wave can be suppressed by doping or other means. Prospects for synthesizing this material in pure form or in solid solution with FeTe are discussed.