Computational search for Dirac and Weyl nodes in f-electron antiperovskites – A. Pertsova, R. M. Geilhufe, M. Bremholm, A. V. Balatsky (2019)


We present the result of anab initio search for new Dirac materials among inverse perovskites. Our investigation is focused on the less studied class of lanthanide antiperovskites containing heavy f-electron elements in the cation position. Some of the studied compounds have not yet beensynthesized experimentally. Our computational approach is based on density functional theory calculations which account for spin-orbit interaction and strong correlations of the f-electron atoms.We find several promising candidates among lanthanide antiperovskites which host bulk Dirac statesclose to the Fermi level. Specifically, our calculations reveal massive three-dimensional Dirac statesin materials of the class A3BO, where A=Sm, Eu, Gd, Yb and B=Sn, Pb. In materials with finitemagnetic moment, such as Eu3BO (B=Sn, Pb), the degeneracy of the Dirac nodes is lifted, leadingto appearance of Weyl nodes.



Physical Review B