Emergence of Topological Nodal Lines and Type II Weyl Nodes in Strong Spin--Orbit Coupling System InNbX2(X=S,Se)

TL;DR

This paper investigates the topological electronic structures of InNbX2 (X=S, Se) using first-principles calculations, revealing the emergence of Weyl nodes and nodal lines influenced by spin--orbit coupling, with potential for experimental exploration.

Contribution

It demonstrates the emergence of Weyl nodes and the transformation of nodal lines into Weyl rings or their disappearance in InNbX2 due to spin--orbit coupling, highlighting novel topological phenomena.

Findings

InNbS2 exhibits Weyl rings split from Dirac rings due to SOC.

InNbSe2 becomes a type II Weyl semimetal with 12 Weyl points.

Fermi arc surface states show robustness against surface disorder.

Abstract

Using first--principles density functional calculations, we systematically investigate electronic structures and topological properties of InNbX2 (X=S, Se). In the absence of spin--orbit coupling (SOC), both compounds show nodal lines protected by mirror symmetry. Including SOC, the Dirac rings in InNbS2 split into two Weyl rings. This unique property is distinguished from other dicovered nodal line materials which normally requires the absence of SOC. On the other hand, SOC breaks the nodal lines in InNbSe2 and the compound becomes a type II Weyl semimetal with 12 Weyl points in the Brillouin Zone. Using a supercell slab calculation we study the dispersion of Fermi arcs surface states in InNbSe2, we also utilize a coherent potential approximation to probe their tolernace to the surface disorder effects. The quasi two--dimensionality and the absence of toxic elements makes these two compounds an ideal experimental platform for investigating novel properties of topological semimetals.