Database development for inversion symmetry broken Weyl semimetal and their nonlinear optical response
As the development of topological band theory, comprehensive databases about time reversal and crystalline symmetries protected nonmagnetic topological materials were developed via first calculations recently. However, owing to the low symmetry requirement of Weyl points, the symmetry-based topological indicator cannot be applied to Weyl semimetals (WSMs). Hitherto, the WSMs with Weyl points in arbitrary positions are still absent in the well-known databases. Recently, we develop an efficient algorithm to search for Weyl points automatically and establish a database of nonmagnetic WSMs with Weyl points near Fermi level based on the total experimental noncentrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). In addition, the nonlinear optical response is studied and giant shift current is explored in the end. Beside the two databases of nonmagnetic WSMs and their nonlinear optical responses, the effective algorithms for searching Weyl points by Berry phase and automatically Wannier function generation provide powerful tools for the study of magnetic topological materials.