Possible transformation between half-metallic and metallic states of multiferroic MnGaSSe monolayers.

Multiferroic (MF) materials, exhibiting magnetic-electronic coupling properties, hold transformative potential for application in low-power spintronic devices. In this work, we investigate the structural, electronic and magnetic properties of a multiferroic MnGaSSe monolayer using first-principles calculations. Our results show that the -phase MnGaSSe (-MnGaSSe) monolayer exhibits a ferromagnetic (FM) semimetallic character with long-range magnetic order, while the -phase MnGaSSe (-MnGaSSe) monolayer adopts an FM metallic ground state. The super-exchange interactions mediated by the Se-Mn-S atomic chains give rise to strong intralayer FM coupling, resulting in Curie temperatures (s) of 159 K and 75 K for -MnGaSSe and -MnGaSSe, respectively. Moreover, the FM half-metallic (HM) properties of -MnGaSSe are robust under biaxial strain engineering, while -MnGaSSe undergoes a reversible phase transition from a FM metal to an antiferromagnetic (AFM) metal under 4% compressive strain. These findings establish a design strategy for intrinsic MF materials with coupled FM and ferroelectric (FE) properties.