Nonsymmorphic nodal-line metals in the two-dimensional rare earth monochalcogenides MX (M = Sc, Y; X = S, Se, Te)

Abstract

We predict a new family of two-dimensional (2D) rare earth monochalcogenide materials MX (M = Sc, Y; X = S, Se, Te). Based on first-principles calculations, we confirm their stability and systematically investigate their mechanical properties. We find that these materials are metallic and interestingly, they possess nodal lines in the low-energy band structure surrounding the whole Brillouin zone, protected by nonsymmorphic crystal symmetries in the absence of spin-orbit coupling (SOC). SOC opens small energy gaps at the nodal line, except for two high-symmetry points, at which fourfold degenerate 2D spin-orbit Dirac points are obtained. We show that these topological band features are robust under uniaxial and biaxial strains, but can be lifted by the shear strain. We also investigate the optical conductivities of these materials, and show that the transformation of the band structure under strain can be inferred from the optical absorption spectrum. Our work reveals a new family of 2D topological metal materials with interesting mechanical and electronic properties, which will facilitate the study of nonsymmorphic symmetry enabled nodal features in 2D.

arXiv comment15 pages, 4 figures

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