First principles theory of Dirac semimetal Cd$_3$As$_2$ under Zeeman magnetic field

TL;DR

This paper uses first-principles calculations and modeling to study how applying a magnetic field transforms the electronic structure of the Dirac semimetal Cd$_3$As$_2$, revealing the creation of Weyl nodes and changes in Hall conductivity.

Contribution

It provides a detailed first-principles and low-energy model analysis of Zeeman field effects on Cd$_3$As$_2$, elucidating Weyl node splitting and Fermi surface evolution.

Findings

Dirac node splits into Weyl nodes with different chiralities

Fermi surface topology changes with Fermi level and magnetic field

Anomalous Hall conductivity exhibits an inverted-dome structure

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 Cd$_{3}$As$_{2}$, based on first-principles density-functional calculations and subsequent low-energy modeling of Cd$_{3}$As$_{2}$ 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 $\pm 1$ and two higher-order nodes with chirality $\pm 2$. Using a minimal \kdotp 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. Cd$_{3}$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.