The crystal and electronic structures of Cd3As2, the three-dimensional electronic analogue of graphene

Mazhar N. Ali, Quinn Gibson, Sangjun Jeon, Brian B. Zhou, Ali Yazdani, R. J. Cava

Research output: Contribution to journalArticle

106 Scopus citations

Abstract

The structure of Cd3As2, a high-mobility semimetal reported to host electrons that act as Dirac particles, is reinvestigated by single-crystal X-ray diffraction. It is found to be centrosymmetric rather than noncentrosymmetric as previously reported. It has a distorted superstructure of the antifluorite (M2X) structure type with a tetragonal unit cell of a = 12.633(3) and c = 25.427(7) Å in the centrosymmetric I4 1/acd space group. The antifluorite superstructure can be envisioned as consisting of distorted Cd62 cubes (where = an empty cube vertex) in parallel columns, stacked with opposing chirality. Electronic structure calculations performed using the experimentally determined centrosymmetric structure are similar to those performed with the inversion symmetry absent but with the important implication that Cd3As 2 is a three-dimensional (3D)-Dirac semimetal with no spin splitting; all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi energy along Δ-Z in the Brillouin zone. This makes Cd 3As2 a 3D electronic analogue of graphene. Scanning tunneling microscopy experiments identify a 2 × 2 surface reconstruction in the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction.

Original languageEnglish (US)
Pages (from-to)4062-4067
Number of pages6
JournalInorganic Chemistry
Volume53
Issue number8
DOIs
StatePublished - Apr 21 2014

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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