An ideal Weyl nodal ring with a large drumhead surface state in the orthorhombic compound TiS2.

Abstract

Topological metals or semimetals have attracted great research attention and interest in condensed matter physics and chemistry due to their exotic properties. Different from the conventional topological insulators, topological metals or semimetals are characterized by distinct topological surface states, such as a Fermi arc or a drumhead surface state, which are often used in experiments to verify the corresponding topological properties. However, the current study in this field is strongly limited in the experimental characterization because of the extreme lack of perfect material candidates with a clean band structure and clear surface states. In this work, based on theoretical calculations, we propose a new topological semimetal TiS2, which has an orthorhombic structure and exhibits excellent stability. Calculated electronic band structures reveal that there is a single Weyl nodal ring in the ky = 0 plane. A detailed symmetry analysis is provided and the corresponding surface state is calculated, which exhibits both a large energy variation of 1.5 eV and wide space distribution without and with the spin orbit coupling effect. Besides, the surface states are well separated from the bulk state. These ideal features together make TiS2 a promising nodal line semimetal for experimental investigation. In combination with the other two isostructural compounds TiSe2 and TiTe2 with similar properties, their further experimental synthesis and characterization can be highly expected and the corresponding study for the topological nodal line state can thus be greatly facilitated.