Topological electronic structure and Weyl points in nonsymmorphic hexagonal materials

Tunable Weyl and Dirac states in the nonsymmorphic compound CeSbTe

Recent interest in topological semimetals has led to the proposal of many new topological phases that can be realized in real materials. Next to Dirac and Weyl systems, these include more exotic phases based on manifold band degeneracies in the bulk electronic structure. The exotic states in topological semimetals are usually protected by some sort of crystal symmetry, and the introduction of m...

Topological Nonsymmorphic Metals from Band Inversion

Lukas Muechler, A. Alexandradinata, Titus Neupert, and Roberto Car Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA Department of Physics, Yale University, New Haven, Connecticut 06520, USA Department of Physics, Princeton University, Princeton, New Jersey 08544, USA Princeton Center for Theoretical Science, Princeton University, Princeton, New Jersey 08544, USA a...

Weyl semimetals in optical lattices: moving and merging of Weyl points, and hidden symmetry at Weyl points

We propose to realize Weyl semimetals in a cubic optical lattice. We find that there exist three distinct Weyl semimetal phases in the cubic optical lattice for different parameter ranges. One of them has two pairs of Weyl points and the other two have one pair of Weyl points in the Brillouin zone. For a slab geometry with (010) surfaces, the Fermi arcs connecting the projections of Weyl points...

Electronic Structure of Crystalline Materials

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated...