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

作者：Geilhufe R Matthias; Borysov Stanislav S; Bouhon Adrien; Balatsky Alexander V

来源：Scientific Reports, 2017, 7(1): 7298.

DOI：10.1038/s41598-017-07374-7

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.

• 出版日期2017-8-4
• 单位Los Alamos