Possible transformation between half-metallic and metallic states of multiferroic MnGaSSe2 monolayers

Abstract

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 MnGaSSe₂ monolayer using first-principles calculations. Our results show that the O-phase MnGaSSe₂ (O-MnGaSSe₂) monolayer exhibits a ferromagnetic (FM) semimetallic character with long-range magnetic order, while the T-phase MnGaSSe₂ (T-MnGaSSe₂) 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 (T_Cs) of 159 K and 75 K for O-MnGaSSe₂ and T-MnGaSSe₂, respectively. Moreover, the FM half-metallic (HM) properties of O-MnGaSSe₂ are robust under biaxial strain engineering, while T-MnGaSSe₂ 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.