Abstract
Topological properties in metals or semimetals have sparked tremendous scientific interest in quantum chemistry because of their exotic surface state behavior. The current research focus is still on discovering ideal topological metal material candidates. We propose a ternary compound with a hexagonal crystal structure, BaAgBi, which was discovered to exhibit two Weyl nodal ring states around the Fermi energy level without the spin–orbit coupling (SOC) effect using theoretical calculations. When the SOC effect is considered, the topological phases transform into two Dirac nodal line states, and their locations also shift from the Weyl nodal rings. The surface states of both the Weyl nodal ring and Dirac nodal lines were calculated on the (001) surface projection using a tight-binding Hamiltonian, and clear drumhead states were observed, with large spatial distribution areas and wide energy variation ranges. These topological features in BaAgBi can be very beneficial for experimental detection, inspiring further experimental investigation.
Highlights
Since the discovery of topological insulators, the study of topological properties in materials has sparked extremely large research attention in material science, in solid-state physics and chemistry (Bradlyn et al, 2017; Yan and Felser, 2017; Schoop et al, 2018)
We used first-principles calculations to systematically study the topological properties of the ternary compound, BaAgBi
When the spin–orbit coupling (SOC) effect was neglected, two Weyl nodal ring states were observed along the kz 0 plane
Summary
Since the discovery of topological insulators, the study of topological properties in materials has sparked extremely large research attention in material science, in solid-state physics and chemistry (Bradlyn et al, 2017; Yan and Felser, 2017; Schoop et al, 2018). The current research into topological materials has been expanded into metals or semimetals (Burkov, 2016; Yan and Felser, 2017; Yu et al, 2017; Zhang et al, 2019a; Gao et al, 2019). Some other classifications can be defined based on their band dispersion rates or band crossing shapes (Bzdušek et al, 2016; Chen et al, 2017; Wang et al, 2017; Zhang et al, 2018b)
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