First-principles theory of the Dirac semimetal<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Cd</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>As</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>under Zeeman magnetic field

Abstract

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 ${\mathrm{Cd}}_{3}{\mathrm{As}}_{2}$ based on first-principles density-functional calculations and subsequent low-energy modeling of ${\mathrm{Cd}}_{3}{\mathrm{As}}_{2}$ in the presence of a Zeeman field applied along the symmetry axis. We clarify how each fourfold degenerate Dirac node splits into four Weyl nodes, two with chirality $\ifmmode\pm\else\textpm\fi{}1$ and two higher-order nodes with chirality $\ifmmode\pm\else\textpm\fi{}2$. Using a minimal $k\ifmmode\cdot\else\textperiodcentered\fi{}p$ 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 the Fermi-level position, finding a characteristic inverted-dome structure. ${\mathrm{Cd}}_{3}{\mathrm{As}}_{2}$ 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.

Topics & Concepts