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Sci Rep. 2017 Aug 4;7(1):7298. doi: 10.1038/s41598-017-07374-7.

Data Mining for Three-Dimensional Organic Dirac Materials: Focus on Space Group 19.

Author information

1
Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE, 106 91, Stockholm, Sweden. geilhufe@kth.se.
2
Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE, 106 91, Stockholm, Sweden.
3
Department of Physics and Astronomy, Uppsala University, Box 516, SE, 751 20, Uppsala, Sweden.
4
Institute for Materials Science, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA.
5
ETH Institute for Theoretical Studies, ETH Zürich, 8092, Zürich, Switzerland.

Abstract

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.

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