Chalcogen-height dependent magnetic interactions and magnetic order switching in FeSe$_x$Te$_{1-x}$

Abstract

Magnetic properties of iron chalcogenide superconducting materials are investigated using density functional calculations. We find the stability of magnetic phases is very sensitive to the height of chalcogen species from the Fe plane: while FeTe with optimized Te height has the double-stripe-type $(\pi,0)$ magnetic ordering, the single-stripe-type $(\pi,\pi)$ ordering becomes the ground state phase when Te height is lowered below a critical value by, e.g., Se doping. This behavior is understood by opposite Te-height dependences of the superexchange interaction and a longer-range magnetic interaction mediated by itinerant electrons. We also demonstrate a linear temperature dependence of the macroscopic magnetic susceptibility in the single-stripe phase in contrast to a constant behavior in the double-stripe phase. Our findings provide a comprehensive and unified view to understand the magnetism in FeSe$_x$Te$_{1-x}$ and iron pnictide superconductors.