Rich topological nodal line bulk states together with drum-head-like surface states in NaAlGe with anti-PbFCl type structure

The band topology in condensed matter has attracted widespread attention in recent years. Due to the band inversion, topological nodal line semimetals (TNLSs) have band crossing points (BCPs) around the Fermi level, forming a nodal line. In this work, by means of first-principles, we observe that the synthesized NaAlGe intermetallic compound with anti-PbFCl type structure is a TNLS with four NLs in the kz = 0 and kz = π planes. All these NLs in NaAlGe exist around the Fermi level, and what is more, these NLs do not overlap with other bands. The exotic drum-head-like surface states can be clearly observed, and therefore, the surface characteristics of NaAlGe may more easily be detected by experiments. Biaxial strain has been explored for this system, and our results show that rich TNL states can be induced. Furthermore, the spin-orbit coupling effect has little effect on the band structure of NaAlGe. It is hoped that this unique band structure can soon be examined by experimental work and that its novel topological elements can be fully explored for electronic devices. Keywords: Surface states, Anti-PbFCl type, Electronic structures, First-principles, TNL states

Abstract licence: CC BY-NC-ND

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