Carrier and strain tunable intrinsic magnetism in two-dimensional MAX${}_3$ transition metal chalcogenides

Abstract

We present a density functional theory study of the carrier-density and strain dependence of magnetic order in two-dimensional (2D) MAX${}_3$ (M= V, Cr, Mn, Fe, Co, Ni; A= Si, Ge, Sn, and X= S, Se, Te) transition metal trichalcogenides. Our {\em ab initio} calculations show that this class of compounds includes wide and narrow gap semiconductors and metals and half-metals, and that most of these compounds are magnetic. Although antiferromagnetic order is most common, ferromagnetism is predicted in MSiSe${}_3$ for M= Mn, Ni, in MSiTe${}_3$ for M= V, Ni, in MnGeSe${}_3$, in MGeTe${}_3$ for M=Cr, Mn, Ni, in FeSnS${}_3$, and in MSnTe${}_3$ for M= V, Mn, Fe. Among these compounds CrGeTe${}_3$ and VSnTe${}_3$ are ferromagnetic semiconductors. Our calculations suggest that the competition between antiferromagnetic and ferromagnetic order can be substantially altered by strain engineering, and in the semiconductor case also by gating. The associated critical temperatures can be substantially enhanced by means of carrier doping and strains.

15 pages, 9 figures, 2 tables + supplemental material. In total 36 pages, 25 figures and 7 tables. arXiv admin note: text overlap with arXiv:1604.06445

References in corpus (22)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Two Dimensional Atomic Crystals
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Ising-Type Magnetic Ordering in Atomically Thin FePS3
• On the origin of magnetic anisotropy in two dimensional CrI${}_3$
• On the Origin of Zigzag Magnetic Order in Iridium Oxide Na2IrO3
• Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides
• Coupling the valley degree of freedom to antiferromagnetic order
• Origin of band gaps in graphene on hexagonal boron nitride
• Dynamic band structure tuning of graphene moiré superlattices with pressure
• Electric Field Effect in Multilayer Cr2Ge2Te6: a Ferromagnetic Two-Dimensional Material
• NiCl3 Monolayer: Dirac Spin-Gapless Semiconductor and Chern Insulator
• Gate-controllable magneto-optic Kerr effect in layered collinear antiferromagnets
• Tricritical behavior of two-dimensional intrinsic ferromagnetic semiconducting CrGeTe3
• Large anomalous Hall effect in ferromagnetic insulator-topological insulator heterostructures
• Critical behavior of quasi-two-dimensional semiconducting ferromagnet CrGeTe${}_3$
• Quantum size effects in layered VX2 (X=S, Se, Te) materials: Manifestation of metal to semimetal or semiconductor transition
• Tunneling transport of mono- and few-layers magnetic van der Waals MnPS${}_3$
• Magnetic order and interactions in ferrimagnetic Mn3Si2Te6
• Voltage-Controllable Colossal Magnetocrystalline Anisotropy in Single Layer Transition Metal Dichalcogenides
• Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe3

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• DMRG and Monte Carlo studies of ${\text{CrI}}_3$ magnetic phases and the phase transition
• Magnetic anisotropy and critical behavior of the quaternary van der Waals ferromagnetic material $\mathbf{CrG}{\mathbf{e}}_{\delta }\mathbf{S}{\mathbf{i}}_{1-\delta }\mathbf{T}{\mathbf{e}}_3$