Calculating critical temperatures for ferromagnetic order in two-dimensional materials

Abstract

Magnetic order in two-dimensional (2D) materials is intimately coupled to magnetic anisotropy (MA) since the Mermin-Wagner theorem implies that rotational symmetry cannot be spontaneously broken at finite temperatures in 2D. Large MA thus comprises a key ingredient in the search for magnetic 2D materials that retains the magnetic order above room temperature. Magnetic interactions are typically modeled in terms of Heisenberg models and the temperature dependence on magnetic properties can be obtained with the Random Phase Approximation (RPA), which treats magnon interactions at the mean-field level. In the present work we show that large MA gives rise to strong magnon-magnon interactions that leads to a drastic failure of the RPA. We then demonstrate that classical Monte Carlo (MC) simulations correctly describe the critical temperatures in the large MA limit and agree with RPA when the MA becomes small. A fit of the MC results leads to a simple expression for the critical temperatures as a function of MA and exchange coupling constants, which significantly simplifies the theoretical search for new 2D magnetic materials with high critical temperatures. The expression is tested on a monolayer of CrI${}_3$, which were recently observed to exhibit ferromagnetic order below 45 K and we find excellent agreement with the experimental value.

arXiv comment8 pages, 6 figures

References in corpus (22)

• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• Electrical Control of 2D Magnetism in Bilayer CrI3
• Giant Tunneling Magnetoresistance in Spin-Filter van der Waals Heterostructures
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Controlling magnetism in 2D CrI3 by electrostatic doping
• Probing magnetism in 2D van der Waals crystalline insulators via electron tunneling
• Electric-field switching of two-dimensional van der Waals magnets
• Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides
• Ligand-field helical luminescence in a 2D ferromagnetic insulator
• Discovery of Intrinsic Ferromagnetic Ferroelectricity in Transition Metal Halides Monolayer
• Magnetic Exchange Interactions in BaMn2As2: A Case Study of the J1-J2-Jc Heisenberg Model
• Dirac magnons in honeycomb ferromagnets
• Three-dimensional magnetic critical behavior in CrI${}_3$
• Ferromagnetic two-dimensional crystals: Single layers of K2CuF4
• Schwinger boson mean field theory of the Heisenberg Ferrimagnetic Spin Chain
• Designing in-plane heterostructures of quantum spin hall insulators from first principles: 1T'-MoS2 with adsorbates
• Magnetic excitations and electronic interactions in Sr${}_2$CuTeO${}_6$: a spin-1/2 square lattice Heisenberg antiferromagnet
• Assessing the performance of the Random Phase Approximation for exchange and superexchange coupling constants in magnetic crystalline solids
• Exchange interactions and Curie temperatures in Cr-based alloys in Zinc Blende structure: volume- and composition-dependence from first-principles calculations
• Schwinger Boson mean field theory of kagome Heisenberg antiferromagnet with Dzyaloshinskii-Moriya interaction

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