CaTe: A new topological node-line and Dirac semimetal

Abstract

Combining first-principles calculations and effective model analysis, we predict that CaTe is a topological node-line semimetal in the absence of the spin-orbit coupling. Using a slab model, we obtain the nearly flat drumhead surface state near the Fermi level. When the spin-orbit coupling is included, three node lines will evolve into a pair of Dirac points along the M-R line. These Dirac points are robust and protected by the C 4 rotation symmetry. Once this crystal symmetry is broken, the Dirac points will be eliminated, and the system becomes a strong topological insulator.