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

Abstract

The discovery of intrinsic magnetic topological order in MnBi2Te4 has invigorated the search for materials with coexisting magnetic and topological phases. These multiorder 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 more than 27,000 unique magnetic orderings for more than 3000 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.