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 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 (TCs) 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 FM metal to antiferromagnetism (AFM) metal under 4% compressive strain. These findings establish a design strategy for intrinsic MF materials with coupled FM and ferroelectric (FE) properties.

Supplementary files

Article information

Article type
Paper
Submitted
09 May 2025
Accepted
28 Jul 2025
First published
29 Jul 2025

Phys. Chem. Chem. Phys., 2025, Accepted Manuscript

Possible Transformation between Half-Metallic and Metallic States of Multiferroic MnGaSSe2 Monolayers

Z. He, S. Wang, X. Rui, J. Zhu, Y. Sun, J. Lu, X. Yu and X. Zhang, Phys. Chem. Chem. Phys., 2025, Accepted Manuscript , DOI: 10.1039/D5CP01741F

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