Screening magnetic two-dimensional atomic crystals with nontrivial electronic topology

Abstract

To date only a few two-dimensional (2D) magnetic crystals were experimentally confirmed, such as CrI3 and CrGeTe3, all with very low Curie temperatures (TC). High-throughput first-principles screening over a large set of materials yields 89 magnetic monolayers including 56 ferromagnetic (FM) and 33 antiferromagnetic compounds. Among them, 24 FM monolayers are promising candidates possessing TC higher than that of CrI3. High TC monolayers with fascinating electronic phases are identified: (i) quantum anomalous and valley Hall effects coexist in a single material RuCl3 or VCl3, leading to a valley-polarized quantum anomalous Hall state; (ii) TiBr3, Co2NiO6 and V2H3O5 are revealed to be half-metals. More importantly, a new type of fermion dubbed type-II Weyl ring is discovered in ScCl. Our work provides a database of 2D magnetic materials, which could guide experimental realization of high-temperature magnetic monolayers with exotic electronic states for future spintronics and quantum computing applications.

arXiv comment12 pages, 4 figures

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• Single-Layer CrI3 Grown by Molecular Beam Epitaxy
• Screening 2D materials with topological flat bands
• Accelerated Discovery of Two-Dimensional Optoelectronic Octahedral Oxyhalides via High-Throughput Ab Initio Calculations and Machine Learning
• Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations
• Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Unified Spin-orbit Spillage Screening
• Progress and Prospects in Two-Dimensional Magnetism of van der Waals Materials
• Spin-Orientation Dependent Topological States in Two-Dimensional Antiferromagnetic NiTl${}_2$S${}_4$ Monolayers
• Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations
• Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
• Prediction of topological phases in metastable ferromagnetic MPX${}_3$ monolayers
• Magnetoelectric behavior of breathing kagomé monolayers of ${\mathrm{Nb}}_3{(\mathrm{Cl},\mathrm{Br},\mathrm{I})}_8$ from first-principles calculations
• Importance of electronic correlations for the magnetic properties of the two-dimensional ferromagnet CoBr${}_2$
• Strain-engineered high-temperature ferromagnetic Oxygen-substituted NaMnF3 from first principles
• Tailoring Robust Quantum Anomalous Hall Effect via Entropy-Engineering
• Magnetic anisotropy and critical behavior of the quaternary van der Waals ferromagnetic material $\mathbf{CrG}{\mathbf{e}}_{\delta }\mathbf{S}{\mathbf{i}}_{1-\delta }\mathbf{T}{\mathbf{e}}_3$