Magnetic Isotropy/Anisotropy in Layered Metal Phosphorous Trichalcogenide MPS3 (M = Mn, Fe)Single Crystals

Zia Ur Rehman,Qun He,Muhammad Habib,Chuanqiang Wu,Zahir Muhammad,Li Song,Wen Zhu,Oyawale Adetunji Moses

doi:10.3390/mi9060292

Abstract

Despite the fact that two-dimensional layered magnetic materials hold immense potential applications in the field of spintronic devices, tunable magnetism is still a challenge due to the lack of controllable synthesis. Herein, high-quality single crystals MPS3 (M= Mn, Fe) of millimeter size were synthesized through the chemical vapor transport method. After systemic structural characterizations, magnetic properties were studied on the bulk MPS3 layers through experiments, along with first principle theoretical calculations. The susceptibilities as well as the EPR results evidently revealed unique isotropic and anisotropic behavior in MnPS3 and FePS3 crystals, respectively. It is worth noting that both of these materials show antiferromagnetic states at measured temperatures. The estimated antiferromagnetic transition temperature is 78 K for bulk MnPS3 and 123 K for FePS3 crystals. The spin polarized density functional theory calculations confirmed that the band gap of the antiferromagnetic states could be generated owing to asymmetric response all over the energy range. The ferromagnetic state in MnPS3 and FePS3 is less stable as compared to the antiferromagnetic state, resulting in antiferromagnetic behavior. Additionally, frequency-dependent dielectric functions for parallel and perpendicular electric field component vectors, along with the absorption properties of MPS3, are thoroughly investigated.

Highlights

Magnetism has been proven to be widely helpful in the understanding of the quantum nature of materials
High-quality single crystals of MnPS3 and FePS3 were synthesized by using chemical vapor transport (CVT)
The electron paramagnetic resonance (EPR) and vibrating sample magnetometer (VSM) were used to corroborate the existence of antiferromagnetic behavior and to study isotropy/anisotropy in these materials

Summary

Introduction

Magnetism has been proven to be widely helpful in the understanding of the quantum nature of materials. 2D transition metal dichalcogenides (TMDs) have been the center of attention in the recent era, transition metal chalcogenophosphates (TMCs) with general formula of MPX3 (M = Mn, Fe, Ni, Co and X = S, Se) have proven to be unique materials with their low-dimensional magnetic properties. These MPX3 have secured renewed interest owing to their importance, for fundamental research, and as potential candidates for numerous technological applications [1,2,3,4,5,6,7,8,9,10]. The higher magnetic resonance frequency of antiferromagnetic materials, in comparison with ferromagnetic materials, has attracted their use in providing high-speed data processing [17]

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