Antiperovskites Materials: a Playground for Magnetic and Topologically Nontrivial Effects*

The existence of Dirac and Weyl states in antiperovskite materials has opened up new opportunities to design next-generation spintronics devices. Specifically, oxide antiperovskites Eu3PbO, Eu3SnO, Yb3PbO, and Yb3SnO have unique f-electron configurations with the emergence of Weyl points near the Fermi level, making them a suitable candidate for creation and manipulation of spin-polarized electron currents. In this work, using the first-principles methods, we investigate the antiferromagnetism and ferromagnetism transition of Eu3PbO and Eu3SnO in terms of a detailed analysis of their electronic band structures and Berry curvatures. The existence of surface Fermi arcs and their specific properties for the various magnetic states are studied. Also, Yb3PbO and Yb3SnO are found to be topological insulators and non-magnetic Weyl semimetal, respectively, due to their filled f-electron shells. These materials exhibit much-enhanced spin Hall and anomalous Hall effects, which are related to their unique band structures. Our findings could offer a platform for the interplay between topological physics and magnetism to study the spintronics properties in a large class of materials.