High-throughput search for magnetic and topological order in transition metal oxides

Abstract

The discovery of intrinsic magnetic topological order in $\mathrm{MnB}{\mathrm{i}}_2\mathrm{T}{\mathrm{e}}_4$ has invigorated the search for materials with coexisting magnetic and topological phases. These multi-order quantum materials are expected to exhibit new topological phases that can be tuned with magnetic fields, but the search for such materials is stymied by difficulties in predicting magnetic structure and stability. Here, we compute over 27,000 unique magnetic orderings for over 3,000 transition metal oxides in the Materials Project database to determine their magnetic ground states and estimate their effective exchange parameters and critical temperatures. We perform a high-throughput band topology analysis of centrosymmetric magnetic materials, calculate topological invariants, and identify 18 new candidate ferromagnetic topological semimetals, axion insulators, and antiferromagnetic topological insulators. To accelerate future efforts, machine learning classifiers are trained to predict both magnetic ground states and magnetic topological order without requiring first-principles calculations.

arXiv comment9 pages, 6 figures

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• High-throughput calculations of magnetic topological materials
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• Structural spillage: an efficient method to identify non-crystalline topological materials
• Symmetry-breaking pathway towards the unpinned broken helix
• Surface state evolution induced by magnetic order in axion insulator candidate EuIn2As2
• On the effects of strain, defects, and interactions on the topological properties of HfTe5
• Automated computational workflows for muon spin spectroscopy
• Controlling topology through targeted composite symmetry manipulation in magnetic systems
• Structure-Driven Prediction of Magnetic Order in Uranium Compounds
• Symmetries of all lines in monolayer crystals
• Giant Spin Transport Anisotropy in Magnetic Topological Insulators