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MM: Fachverband Metall- und Materialphysik
MM 63: Computational Materials Modelling - Electronic Structure of Complex Materials
MM 63.6: Vortrag
Donnerstag, 19. März 2020, 18:45–19:00, IFW A
Comprehensive scan for nonmagnetic Weyl semimetals — •Qiunan Xu1, Yang Zhang1, Klaus Koepernik2, Wujun Zhang3, Jeroen van den Brink2, Claudia Felser1,4, and Yan Sun1 — 1Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany — 2Leibniz Institute for Solid State and Materials Research, 01069 Dresden, Germany — 3School of Physical Science and Technology, ShanghaiTech University, Shanghai 200031, China — 4Center for Nanoscale Systems,Faculty of Arts and Sciences, Harvard University,11 Oxford Street, LISE 308 Cambridge, MA 02138, USA
As the development of topological band theory, comprehensive databases about time reversal and crystalline symmetries protected nonmagnetic topological materials were developed via first-principles calculations recently. However, owing to the low symmetry requirement of Weyl points, the WSMs with Weyl points in arbitrary positions are still absent in the well-known databases. In this work, we develop an efficient algorithm to establish a database of nonmagnetic WSMs with Weyl points near Fermi level based on the total experimental noncentrosymmetric crystal structures in ICSD. Totally 49 Weyl semimetals were discovered to have nearly clean Fermi surface and Weyl points near Fermi level within 300 meV, and 12 of them are chiral structures hosting the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and giant shift current is explored in the end. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.