High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds

Abstract

We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor is used to extract materials that are exfoliable into two-dimensional derivatives and we find 85 ferromagnetic and 61 anti-ferromagnetic materials for which we obtain magnetic exchange and anisotropy parameters using density functional theory. For the easy-axis ferromagnetic insulators we calculate the Curie temperature based on classical Monte Carlo simulations of anisotropic Heisenberg models. We find good agreement with the experimentally reported Curie temperatures of known 2D ferromagnets and identify 10 potentially exfoliable two-dimensional ferromagnets that have not been reported previously. In addition, we find 18 easy-axis anti-ferromagnetic insulators with several compounds exhibiting very strong exchange coupling and magnetic anisotropy.

13 pages

References in corpus (32)

• 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
• Magnetic-field-induced quantized anomalous Hall effect in intrinsic magnetic topological insulator MnBi${}_2$Te${}_4$
• Two-Dimensional Itinerant Ising Ferromagnetism in Atomically thin Fe3GeTe2
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Prediction and observation of the first antiferromagnetic topological insulator
• Controlling magnetism in 2D CrI3 by electrostatic doping
• Ising-Type Magnetic Ordering in Atomically Thin FePS3
• Probing magnetism in 2D van der Waals crystalline insulators via electron tunneling
• Stacking-Dependent Magnetism in Bilayer CrI${}_3$
• On the origin of magnetic anisotropy in two dimensional CrI${}_3$
• Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides
• Suppression of magnetic ordering in XXZ-type antiferromagnetic monolayer NiPS3
• Direct photoluminescence probing of ferromagnetism in monolayer two-dimensional CrBr3
• Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials
• Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI${}_3$ and CrGeTe${}_3$ monolayers
• Evolution of interlayer and intralayer magnetism in three atomically thin chromium trihalides
• VI3 - a new layered ferromagnetic semiconductor
• Antiferromagnetic ordering in van der Waals two-dimensional magnetic material MnPS3 probed by Raman spectroscopy
• Van der Waals spin valves
• Possible Kitaev Quantum Spin Liquid State in 2D Materials with S=3/2
• Calculating critical temperatures for ferromagnetic order in two-dimensional materials
• High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations
• Discovering new two-dimensional topological insulators from computational screening
• Electronic and magnetic properties of the monolayer RuCl${}_3$: A first-principles and Monte Carlo study
• Curie Temperature of Emerging Two-Dimensional Magnetic Structures
• Designing in-plane heterostructures of quantum spin hall insulators from first principles: 1T'-MoS2 with adsorbates
• Theory and simulations of critical temperatures in CrI3 and other 2D materials: Easy-axis magnetic order and easy-plane Kosterlitz-Thouless transitions
• Definition of a scoring parameter to identify low-dimensional materials components
• Assessing the performance of the Random Phase Approximation for exchange and superexchange coupling constants in magnetic crystalline solids
• First Principles Heisenberg Models of 2D magnetic materials: The Importance of Quantum Corrections to the Exchange Coupling

Cited by in corpus (25)

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• Dielectrics for Two-Dimensional Transition Metal Dichalcogenide Applications
• Recent progress in the JARVIS infrastructure for next-generation data-driven materials design
• Unified Treatment of Magnons and Excitons in Monolayer CrI${}_3$ from Many-Body Perturbation Theory
• Dynamic transverse magnetic susceptibility in the projector augmented-wave method. Application to Fe, Ni, and Co
• Systematic DFT+U and Quantum Monte Carlo benchmark of magnetic two-dimensional (2D) CrX${}_3$ (X = I, Br, Cl, F)
• Antiferromagnetism in two-dimensional materials: progress and computational challenges
• Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Magnons in antiferromagnetic bcc-Cr and Cr${}_2$O${}_3$ from time-dependent density functional theory
• Pressure evolution of electronic structure and magnetism in the layered van der Waals ferromagnet CrGeTe${}_3$
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Time-dependent strain-tuning topological magnon phase transition
• Long-range anisotropic Heisenberg ferromagnets and electrically tunable ordering
• Orbital magnetization in two-dimensional materials from high-throughput computational screening
• High-throughput screening assisted discovery of a stable layered anti-ferromagnetic semiconductor: CdFeP2Se6
• Automated computational workflows for muon spin spectroscopy
• Magnonic Thermal Machines
• Chirality-selective topological magnon phase transition induced by interplay of anisotropic exchange interactions in honeycomb ferromagnet
• AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
• Multiple topological phases of magnons induced by Dzyaloshinskii-Moriya and pseudodipolar anisotropic exchange interactions in Kagome ferromagnets