Find a needle in the haystack: a new high-throughput method for magnetic quantum materials


With the help of a novel algorithm, magnetic topological compounds can now be searched for automatically. The computer method developed is considered a milestone for research into topological materials and paves the way for systematic identification of such materials, which have so far only been determined on a case-by-case basis. The high-throughput method was developed by an international team of researchers led by the quantum chemist Prof. Claudia Felser, a founding member of the Cluster of Excellence ct.qmat–Complexity and Topology in Quantum Matter and a Director of the Max Planck Institute for Chemical Physics of Solids in Dresden. With the algorithm now available, the scientists already discovered more than 100 magnetic topological materials that promise entirely new breakthrough properties. The research results were published in the journal Nature.
Stable components for quantum technologies
Topological quantum materials display particularly stable properties and are therefore considered key to the high-tech of the 21st century. However, the focus has so far been on non-magnetic materials. Such materials include, for example, topological insulators that can conduct electricity without loss at their surface; they were first experimentally demonstrated in 2007. At least 15,000 non-magnetic topological quantum materials have been identified to date, using now standardized methods.
For some years now, however, the scientific focus has been shifting to magnetic quantum materials, which researchers believe to have enormous potential. Identifying them, however, is much more difficult than non-magnetic materials. The new computer algorithm now shortens that period considerably. “Previously, we only knew about a handful of magnetic structures with exotic topological properties. With our novel tool, we were able to study nearly 550 magnetic structures in a short period of time, found over 100 valuable magnetic topological insulators and semimetals among them. With the results of this study, we have built an online database,” reports Prof. Felser. “In the next few years, we can expect explosive growth in new discoveries in this class of materials.”
A step forward for research
For Prof. Matthias Vojta, Dresden spokesperson of the Cluster of Excellence ct.qmat, the results of the study represent considerable advancement: “Until now, the search for a magnetic topological quantum material resembled the proverbial search for a needle in a haystack. Each straw had to be grasped individually, so to speak. With the newly developed method, an entire inventory of such potential materials can be examined and classified at the push of a button. They still exist only as computer-simulated, i.e. theoretical, predictions. However, I am sure that researchers around the world will produce these materials in their laboratories and study them in detail.”


Date & Facts

14 Jan 2021


Cluster of Excellence ct.qmat
The Cluster of Excellence ct.qmat–Complexity and Topology in Quantum Matter has been jointly managed by the Julius-Maximilians-Universität Würzburg and TU Dresden since 2019. It is closely linked to five renowned non-university institutes and their top-level research. Over 250 scientists from 33 countries and four continents conduct research on topological quantum materials within the ct.qmat that reveal surprising phenomena under extreme conditions such as ultra-low temperatures, high pressure or strong magnetic fields. If we succeed in making these special properties accessible under everyday conditions, they will form the basis for revolutionary quantum chips and novel technological applications. The Cluster of Excellence is funded as part of the Excellence Strategy of the German federal and state governments.
Original publication
Yuanfeng Xu, Luis Elcoro, Zhida Song, Benjamin J. Wieder, M. G. Vergniory, Nicolas Regnault, Yulin Chen, Claudia Felser und B. Andrei Bernevig: High-Throughput Calculations of Magnetic Topological Materials. Nature 586, 702–707 (2020). 
Press release of the Max-Planck-Institut for Chemical Physics of Solids 
The boundary states of neptunium bismuth (NpBi), an ideal magnetic topological insulator discovered in the presented study.
© MPI Mikrostrukturphysik Halle
Katja Lesser, Public Relations Advisor Cluster of Exzellence ct.qmat, Tel: +49 351 463 33496, 

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