Topological Nodal Line Semimetals in CaP3 family of materials

Abstract

We propose that CaP3 family of materials, which include CaP3, CaAs3, SrP3, SrAs3 and BaAs3 can host a three-dimensional topological nodal line semimetal states. Based on first-principle calculations and kp model analysis, we show that a closed topological nodal line exists near the Fermi energy, which is protected by the coexistence of time-reversal and spatial inversion symmetry when the band inversion happens. A drumhead-like surface states are also obtained on the c-direction surface of these materials.