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.
- Authors:
-
[1];
[2];
[2];
[5]
- Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104, USA., Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
- Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA., Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA 94704, USA.
- Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
- Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA., Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
- Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104, USA.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF); US Army Research Office (ARO)
- OSTI Identifier:
- 1735769
- Alternate Identifier(s):
- OSTI ID: 1763701
- Grant/Contract Number:
- AC02-05-CH11231; AC02-05CH11231; EFMA-542879; CMMI-1727717; W911NF-16-1-0447
- Resource Type:
- Published Article
- Journal Name:
- Science Advances
- Additional Journal Information:
- Journal Name: Science Advances Journal Volume: 6 Journal Issue: 50; Journal ID: ISSN 2375-2548
- Publisher:
- American Association for the Advancement of Science (AAAS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Frey, Nathan C., Horton, Matthew K., Munro, Jason M., Griffin, Sinéad M., Persson, Kristin A., and Shenoy, Vivek B. High-throughput search for magnetic and topological order in transition metal oxides. United States: N. p., 2020.
Web. doi:10.1126/sciadv.abd1076.
Frey, Nathan C., Horton, Matthew K., Munro, Jason M., Griffin, Sinéad M., Persson, Kristin A., & Shenoy, Vivek B. High-throughput search for magnetic and topological order in transition metal oxides. United States. https://doi.org/10.1126/sciadv.abd1076
Frey, Nathan C., Horton, Matthew K., Munro, Jason M., Griffin, Sinéad M., Persson, Kristin A., and Shenoy, Vivek B. Fri .
"High-throughput search for magnetic and topological order in transition metal oxides". United States. https://doi.org/10.1126/sciadv.abd1076.
@article{osti_1735769,
title = {High-throughput search for magnetic and topological order in transition metal oxides},
author = {Frey, Nathan C. and Horton, Matthew K. and Munro, Jason M. and Griffin, Sinéad M. and Persson, Kristin A. and Shenoy, Vivek B.},
abstractNote = {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.},
doi = {10.1126/sciadv.abd1076},
journal = {Science Advances},
number = 50,
volume = 6,
place = {United States},
year = {Fri Dec 11 00:00:00 EST 2020},
month = {Fri Dec 11 00:00:00 EST 2020}
}
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https://doi.org/10.1126/sciadv.abd1076
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