Electronic Band Structure and Surface States in Dirac Semimetal LaAgSb2

Abstract

LaAgSb2 is a Dirac semimetal showing charge density wave (CDW) order. Previous angle-resolved photoemission spectroscopy (ARPES) results suggest the existence of the Dirac-cone-like structure in the vicinity of the Fermi level along the Γ–M direction. This paper is devoted to a complex analysis of the electronic band structure of LaAgSb2 by means of ARPES and theoretical studies within the ab initio method as well as tight binding model formulation. To investigate the possible surface states, we performed the direct DFT slab calculation and the surface Green function calculation for the (001) surface. The appearance of the surface states, which depends strongly on the surface, points to the conclusion that LaSb termination is realized in the cleaved crystals. Moreover, the surface states predicted by our calculations at the Γ and X points are found by ARPES. Nodal lines, which exist along the X–R and M–A paths due to crystal symmetry, are also observed experimentally. The calculations reveal other nodal lines, which originate from the vanishing of spin–orbit splitting and are located at the X–M–A–R plane at the Brillouin zone boundary. In addition, we analyze the band structure along the Γ–M path to verify whether Dirac surface states can be expected. Their appearance in this region is not confirmed.