Three-dimensional organic Dirac-line materials due to nonsymmorphic symmetry: A data mining approach

Article

关键词: CRYSTALLOGRAPHY OPEN DATABASE;    TOTAL-ENERGY CALCULATIONS;    OPEN-ACCESS COLLECTION;    AUGMENTED-WAVE METHOD;    CRYSTAL-STRUCTURES;    ULTRASOFT PSEUDOPOTENTIALS;    EXPERIMENTAL REALIZATION;    BASIS-SET;    ELECTRONICS;    METALS;   

DOI  :  10.1103/PhysRevB.95.041103

来源: SCIE

【 摘 要 】

A datamining study of electronic Kohn-Sham band structures was performed to identify Dirac materials within the Organic Materials Database. Out of that, the three-dimensional organic crystal 5,6-bis(trifluoromethyl)-2-methoxy-1H-1,3-diazepine was found to host different Dirac-line nodes within the band structure. From a group theoretical analysis, it is possible to distinguish between Dirac-line nodes occurring due to twofold degenerate energy levels protected by the monoclinic crystalline symmetry and twofold degenerate accidental crossings protected by the topology of the electronic band structure. The obtained results can be generalized to all materials having the space group P2(1)/c (No. 14, C-2h(5)) by introducing three distinct topological classes.

【 授权许可】

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