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

TL;DR

This paper predicts a pressure-induced magnetic phase transition in A$_y$Fe$_{1.6}$Se$_2$, revealing a new metallic magnetic state with a significant structural change, based on first-principles simulations.

Contribution

It introduces a novel magnetic ground state transition under high pressure in A$_y$Fe$_{1.6}$Se$_2$, supported by first-principles calculations and an extended Heisenberg model.

Findings

Magnetic transition from BS-AFM to N{\'e}el-FM at ~10 GPa

Persistence of Fe-vacancy order up to 12 GPa

Structural change accompanying the magnetic phase transition

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{\'e}el-FM phase, a ferromagnetic arrangement of a "{\it{N{\'e}el cluster}}". The new magnetic phase is metallic, and the BS-AFM to N{\'e}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.