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Data Mining for Three-Dimensional Organic Dirac Materials: Focus on Space Group 19
KTH Royal Inst Technol, Ctr Quantum Mat, Nordita, Roslagstullsbacken 23, S-10691 Stockholm, Sweden.;Stockholm Univ, Roslagstullsbacken 23, S-10691 Stockholm, Sweden..
KTH Royal Inst Technol, Ctr Quantum Mat, Nordita, Roslagstullsbacken 23, S-10691 Stockholm, Sweden.;Stockholm Univ, Roslagstullsbacken 23, S-10691 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
KTH Royal Inst Technol, Ctr Quantum Mat, Nordita, Roslagstullsbacken 23, S-10691 Stockholm, Sweden.;Stockholm Univ, Roslagstullsbacken 23, S-10691 Stockholm, Sweden.;Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA.;ETH, ETH Inst Theoret Studies, CH-8092 Zurich, Switzerland..
2017 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 7, 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 P2(1)2(1)2(1) (#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
2017. Vol. 7, 7298
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-332669DOI: 10.1038/s41598-017-07374-7ISI: 000406980800037OAI: oai:DiVA.org:uu-332669DiVA: diva2:1153801
Funder
Swedish Research Council, 638-2013-9243EU, FP7, Seventh Framework Programme, FP/2207-2013, DM-321031
Available from: 2017-10-31 Created: 2017-10-31 Last updated: 2017-10-31Bibliographically approved

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