Block Spin Magnetic Phase Transition of A${}_y$Fe${}_{1.6}$Se${}_2$ Under High Pressure

Abstract

We predict an unconventional magnetic ground state in A${}_y$Fe${}_{1.6}$Se${}_2$ with $\sqrt{5}\times \sqrt{5}$ Fe-vacancy superstructure under hydraulic external pressure based on first-principles simulations. While the Fe-vacancy ordering persists up to at least $\sim$ 12GPa, the magnetic ground state goes at $\sim$10GPa from the BS-AFM phase to a N{é}el-FM phase, a ferromagnetic arrangement of a "{\it{N{é}el cluster}}". The new magnetic phase is metallic, and the BS-AFM to N{é}el-FM phase transition is accompanied by a sizable structural change. The two distinct magnetic phases can be understood within the extended $J_1$-$J_2$ Heisenberg model by assuming a pressure-tuned competition between the intrablock and interblock nearest-neighbor couplings of iron moments.

Submitted version. Typos corrected; modified to comply with the length requirement; figure legends have been replaced to be in consistent with the captions