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

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 $P{2}_1{2}_1{2}_1$ ($\#19$) 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.

8 pages, 4 figures, 2 Tables

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Dirac materials
• Spin-Orbit Semimetals in the Layer Groups
• Topological semimetals protected by off-centered symmetries in nonsymmorphic crystals
• Global band topology of simple and double Dirac-point (semi-)metals
• Three-dimensional organic Dirac-line materials due to nonsymmorphic symmetry: a data mining approach

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