Finite size and volume effects in line node semimetals: a first-principles investigation

Abstract

We systematically study the bulk and finite size effects on the band structure of prototypical line node materials using density functional theory based computations. For the bulk system, we analyze quantum oscillations with changes in the Fermi surface topology. We show that ultra thin slabs are gapped, with the first signatures of the line node appearing beyond a critical thickness. Further, motivated by possibility of tuning the bulk line node, we find that the line node radius is rather sensitive to bulk volume change. Based on this observation, we propose that application of pressure or suitable substrate engineering can be used as an effective means to control and tune the line node and the accompanying surface drumhead states.