First-principles theory of the Dirac semimetal Cd3As2 under Zeeman magnetic field

Baidya, Santu; Vanderbilt, David

doi:10.1103/physrevb.102.165115

First-principles theory of the Dirac semimetal Cd3 As2 under Zeeman magnetic field

Journal Article · Fri Oct 09 00:00:00 EDT 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.102.165115· OSTI ID:1853087

Baidya, Santu ^[1]; Vanderbilt, David ^[2]

Rutgers Univ., Piscataway, NJ (United States); OSTI
Rutgers Univ., Piscataway, NJ (United States)

Time-reversal broken Weyl semimetals have attracted much attention recently, but certain aspects of their behavior, including the evolution of their Fermi surface topology and anomalous Hall conductivity with Fermi-level position, have remained underexplored. A promising route to obtain such materials may be to start with a nonmagnetic Dirac semimetal and break time-reversal symmetry via magnetic doping or magnetic proximity. Here we explore this scenario in the case of the Dirac semimetal Cd₃As₂, based on first-principles density-functional calculations and subsequent low-energy modeling of Cd₃As₂ in the presence of a Zeeman field applied along the symmetry axis. We clarify how each four-fold degenerate Dirac node splits into four Weyl nodes, two with chirality ±1 and two higher-order nodes with chirality ±2. Using a minimal k · p model Hamiltonian whose parameters are fit to the first-principles calculations, we detail the evolution of the Fermi surfaces and their Chern numbers as the Fermi energy is scanned across the region of the Weyl nodes at fixed Zeeman field. We also compute the intrinsic anomalous Hall conductivity as a function of Fermi-level position, finding a characteristic inverted-dome structure. Cd₃As₂ is especially well suited to such a study because of its high mobility, but the qualitative behavior revealed here should be applicable to other Dirac semimetals as well.

View Accepted Manuscript (DOE)

Research Organization:: Johns Hopkins University, Baltimore, MD (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0019331

OSTI ID:: 1853087

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 16 Vol. 102; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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