Drumhead surface states and topological nodal-line fermions in TlTaSe2

A topological nodal-line semimetal is a state of matter with one-dimensional bulk nodal lines and two-dimensional so-called drumhead surface bands. Based on first-principles calculations and an effective k.p model, we theoretically propose the existence of topological nodal-line fermions in the ternary transition-metal chalcogenide TlTaSe2. The noncentrosymmetric structure and strong spin-orbit coupling give rise to spinful nodal-line bulk states which are protected by a mirror reflection symmetry of this compound. This is remarkably distinguished from other proposed nodal-line semimetals such as Cu3NPb(Zn) in which the nodal line exists only in the limit of vanishing spin-orbit coupling and thus is not as robust. In addition, we show that the drumhead surface states in TlTaSe2, which are associated with the topological nodal lines, exhibit an unconventional chiral spin texture and an exotic Lifshitz transition as a consequence of the linkage among multiple drumhead surface-state pockets.