Topological nodal line semimetals predicted from first-principles calculations

Topological semimetals are newly discovered states of quantum matter, which have extended the concept of topological states from insulators to metals and attracted great research interest in recent years. In general, there are three kinds of topological semimetals, namely Dirac semimetals, Weyl semimetals, and nodal line semimetals. Nodal line semimetals can be considered as precursor states for other topological states. For example, starting from such nodal line states, the nodal line structure might evolve into Weyl points, convert into Dirac points, or become a topological insulator by introducing the spin–orbit coupling (SOC) or mass term. In this review paper, we introduce theoretical materials that show the nodal line semimetal state, including the all-carbon Mackay–Terrones crystal (MTC), anti-perovskite Cu₃PdN, pressed black phosphorus, and the CaP₃ family of materials, and we present the design principles for obtaining such novel states of matter.