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Online search tool for graphical patterns in electronic band structures
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).
Stockholm University, Nordic Institute for Theoretical Physics (Nordita). Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Nordic Institute for Theoretical Physics (Nordita). KTH Royal Institute of Technology, Sweden.
Stockholm University, Nordic Institute for Theoretical Physics (Nordita).
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Number of Authors: 52018 (English)In: Npj Computational Materials, ISSN 2057-3960, Vol. 4, article id 46Article in journal (Refereed) Published
Abstract [en]

Many functional materials can be characterized by a specific pattern in their electronic band structure, for example, Dirac materials, characterized by a linear crossing of bands; topological insulators, characterized by a Mexican hat pattern or an effectively free electron gas, characterized by a parabolic dispersion. To find material realizations of these features, manual inspection of electronic band structures represents a relatively easy task for a small number of materials. However, the growing amount of data contained within modern electronic band structure databases makes this approach impracticable. To address this problem, we present an automatic graphical pattern search tool implemented for the electronic band structures contained within the Organic Materials Database. The tool is capable of finding user-specified graphical patterns in the collection of thousands of band structures from high-throughput calculations in the online regime. Using this tool, it only takes a few seconds to find an arbitrary graphical pattern within the ten electronic bands near the Fermi level for 26,739 organic crystals. The source code of the developed tool is freely available and can be adapted to any other electronic band structure database.

Place, publisher, year, edition, pages
2018. Vol. 4, article id 46
National Category
Chemical Sciences Materials Engineering
Identifiers
URN: urn:nbn:se:su:diva-162947DOI: 10.1038/s41524-018-0104-9ISI: 000449676200002OAI: oai:DiVA.org:su-162947DiVA, id: diva2:1270470
Available from: 2018-12-13 Created: 2018-12-13 Last updated: 2018-12-13Bibliographically approved

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Borysov, Stanislav S.Olsthoorn, BartGeilhufe, R. MatthiasBalatsky, Alexander V.
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Nordic Institute for Theoretical Physics (Nordita)Department of Physics
Chemical SciencesMaterials Engineering

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