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Cited by 240Topological Materials and Phenomena2D Materials and ApplicationsCrystal Structures and Properties

The Crystal and Electronic Structures of Cd 3 As 2 , the Three-Dimensional Electronic Analogue of Graphene

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Ali, Mazhar N., Gibson, Quinn, Jeon, Sangjun, Zhou, Brian B., Yazdani, Ali, Cava, R. J.·2014·Inorganic Chemistry
DOI 10.1021/ic403163d
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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 I41/acd space group. The antifluorite superstructure can be envisioned as consisting of distorted Cd6□2 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 Cd3As2 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 Γ-Z in the Brillouin zone. This makes Cd3As2 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.

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  • Recent single-crystal X-ray diffraction studies (Ali et al., 2014) show that the structure possesses an inversion center and is I41/acd.

    “However, recent single-crystal X-ray diffraction studies (Ali et al. , 2014) show that the structure possesses an inversion center and is I 4 1 /acd .”

    From Weyl and Dirac semimetals in three-dimensional solids (2018) · cites this paper as Ali et al., 2014

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Authors
Ali, M. N., Gibson, Q., Jeon, S., Zhou, B. B., Yazdani, A., & Cava, R. J.
Affiliations
Princeton University (US)
Corresponding author
  • Ali, Mazhar N.
  • Cava, R. J.
ORCID
Venue
Inorganic Chemistry
Publisher
American Chemical Society (ACS)
Published
2014-03-28
Volume
53
Issue
8
Pages
4062-4067
ISSN
  • 0020-1669 (ISSN-L)
  • 1520-510X
DOI
10.1021/ic403163d
OpenAlex
W1509561560
Cited by
240
References
3
Citations by year
2026: 8 · 2025: 17 · 2024: 14 · 2023: 25 · 2022: 22 · 2021: 27 · 2020: 19 · 2019: 15 · 2018: 30 · 2017: 17 · 2016: 20 · 2015: 18 · 2014: 8
FWCI
10.45
Type
journal article
Language
en
Open access
Locations
  • Inorganic Chemistry (publishedVersion)
  • PubMed (publishedVersion)
  • arXiv (Cornell University) (submittedVersion)
Funders
Army Research Office (W911NF-12-1-0461)
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Topological Materials and Phenomena
  • Physical Sciences › Materials Science › Materials Chemistry › 2D Materials and Applications
  • Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Crystal Structures and Properties
Keywords
Cd3As2, three-dimensional Dirac semimetal, centrosymmetric crystal structure, spin degeneracy, Dirac point, electronic structure, surface reconstruction, needle-like crystals, crystal structure determination

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