Graph Theory Data for Topological Quantum Chemistry
Abstract
Topological phases of noninteracting particles are distinguished by global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses only on properties which are local (at high symmetry points, lines, and planes) in the Brillouin zone. To bridge this gap, we have previously [B. Bradlyn et al., Nature 547, 298--305 (2017)] mapped the problem of constructing global band structures out of local data to a graph construction problem. In this paper, we provide the explicit data and formulate the necessary algorithms to produce all topologically distinct graphs. Furthermore, we show how to apply these algorithms to certain "elementary" band structures highlighted in the aforementioned reference, and so identified and tabulated all orbital types and lattices that can give rise to topologically disconnected band structures. Finally, we show how to use the newly developed BANDREP program on the Bilbao Crystallographic Server to access the results of our computation.
Cite
@article{arxiv.1706.08529,
title = {Graph Theory Data for Topological Quantum Chemistry},
author = {M. G. Vergniory and L. Elcoro and Zhijun Wang and Jennifer Cano and C. Felser and M. I. Aroyo and B. Andrei Bernevig and Barry Bradlyn},
journal= {arXiv preprint arXiv:1706.08529},
year = {2017}
}
Comments
v1: 29 Pages, 13 Figures. Explains how to access the data presented in arXiv:1703.02050 v2: Accepted version. References updated, figures improved