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Data Mining for Three-Dimensional Organic Dirac Materials: Focus on Space Group
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA.
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA.
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA.
2017 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 7, no 1, article id 7298Article in journal (Refereed) Published
Abstract [en]

We combined the group theory and data mining approach within the Organic Materials Database that leads to the prediction of stable Dirac-point nodes within the electronic band structure of three-dimensional organic crystals. We find a particular space group P212121 (#19) that is conducive to the Dirac nodes formation. We prove that nodes are a consequence of the orthorhombic crystal structure. Within the electronic band structure, two different kinds of nodes can be distinguished: 8-fold degenerate Dirac nodes protected by the crystalline symmetry and 4-fold degenerate Dirac nodes protected by band topology. Mining the Organic Materials Database, we present band structure calculations and symmetry analysis for 6 previously synthesized organic materials. In all these materials, the Dirac nodes are well separated within the energy and located near the Fermi surface, which opens up a possibility for their direct experimental observation.

Place, publisher, year, edition, pages
Nature Publishing Group , 2017. Vol. 7, no 1, article id 7298
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-218616DOI: 10.1038/s41598-017-07374-7Scopus ID: 2-s2.0-85026770425OAI: oai:DiVA.org:kth-218616DiVA, id: diva2:1161449
Note

QC 20171130

Available from: 2017-11-30 Created: 2017-11-30 Last updated: 2017-11-30Bibliographically approved

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Geilhufe, MatthiasBalatsky, Alexander V.

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