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arXiv · 1611.04316

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

R. Matthias Geilhufe·Stanislav S. Borysov·Adrien Bouhon·Alexander V. Balatsky
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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 3-dimensional organic crystals. We find a particular space group $P2_12_12_1$ ($\#19$) 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.

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R. Matthias Geilhufe, Stanislav S. Borysov, Adrien Bouhon, Alexander V. Balatsky. 2017-03-23. Data Mining for Three-Dimensional Organic Dirac Materials: Focus on Space Group 19. https://doi.org/10.1038/s41598-017-07374-7

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