Hexagonal supertetrahedral boron: A topological metal with multiple spin-orbit-free emergent fermions

Abstract

We predict a new three-dimensional boron allotrope based on systematic first-principles electronic structure calculations. This allotrope can be derived by substituting each carbon atom in a hexagonal diamond lattice with a ${\mathrm{B}}_{4}$ tetrahedron and possesses the same space group $P{6}_{3}/mmc$ as hexagonal diamond, hence it is termed as H-boron. We show that H-boron has good stability and excellent mechanical property. Remarkably, we find that H-boron is a topological metal with rich types of spin-orbit-free emergent fermions, including semi-Dirac fermion, quadratic and linear triple-point fermion, nodal-line fermion, and nodal-surface fermion. We clarify their symmetry protections and characterize them by constructing the corresponding low-energy effective models. Our work not only discovers a new boron allotrope with excellent properties, it also offers a platform to explore interesting physics of new kinds of emergent fermions.