Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Abstract

Two-dimensional pentagonal structures based on the Cairo tiling are the basis of a family of layered materials with appealing physical properties. In this work we present a theoretical study of the symmetry-based electronic and optical properties of these pentagonal materials. We provide a complete classification of the space groups that support pentagonal structures for binary and ternary systems. By means of first-principles calculations, their electronic band structures and the local spin textures in momentum space are analyzed. Our results show that pentagonal structures can be realized in chiral and achiral lattices with Weyl nodes pinned at high-symmetry points and nodal lines along the Brillouin zone boundary; these degeneracies are protected by the combined action of crystalline and time-reversal symmetries. Additionally, we discuss the linear and nonlinear optical features of some penta-materials, such as the shift current, which shows an enhancement due to the presence of nodal lines and points, and their possible applications.

13 + 23 pages, 9 + 26 figs. Main article + suppl. Info

References in corpus (18)

• 2D materials and van der Waals heterostructures
• Quantum ESPRESSO toward the exascale
• The Joint Automated Repository for Various Integrated Simulations (JARVIS) for data-driven materials design
• Localized atomic basis set in the projector augmented wave method
• Materials Cloud, a platform for open computational science
• Discovery of topological chiral crystals with helicoid arc states
• Double crystallographic groups and their representations on the Bilbao Crystallographic Server
• Electronic Transport and quantum oscillation of Topological Semimetals
• Nonsymmorphic-symmetry-protected hourglass Dirac loop, nodal line, and Dirac point in bulk and monolayer $X_3$SiTe${}_6$ ($X=$ Ta, Nb)
• Radial spin texture in elemental tellurium with chiral crystal structure
• Linear and nonlinear optical responses in the chiral multifold semimetal RhSi
• Linear optical conductivity of chiral multifold fermions
• Band theory of spatial dispersion in magnetoelectrics
• Hourglass Weyl loops in two dimensions: Theory and material realization in monolayer GaTeI family
• An ab-initio study of circular photogalvanic effect in chiral multifold semimetals
• Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response
• Strong bulk photovoltaic effect in chiral crystal in the visible spectrum
• Symmetry-protected metallic and topological phases in penta-materials

Cited by in corpus (1)

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