First-principles study of band topology for <i>f</i>-electron materials: Ce₃(Pt/Pd)₃Bi₄

Recent density functional theory (DFT) calculations on the proposed topological Kondo insulator SmB₆ using the newly developed SCAN functional have yielded valence f-band splitting consistent with experiment, as well as band hybridization and Z₂ indices for the paramagnetic phase by following a symmetry analysis of the periodic Anderson Kondo lattice Hamiltonian.¹ Motivated by these promising results, we apply the SCAN functional to study the ternary Ce₃(Pt/Pd)₃Bi₄ systems, a new family of candidates for strongly correlated topological materials. While the Pt-based (Pd-based) compound has been predicted to be a Kondo insulator (Kondo semimetal), the topological properties of both systems are still under debate.^2,3 Here, we consider the local magnetic moment of Ce atoms and calculate the electronic structures for typical magnetic configurations. We then identify the topological phases present in both materials by calculating the appropriate invariants and comparing our results to previous experiments.

References:
¹Dzero et al., PRL 104, 106408.
²Dzsaber et al., PRL 118, 246601.
³Cao et al., arXiv: 1904.00675.