The stability and topological behaviors in lanthanide antiperovskite nitrides via high-throughput computation

Antiperovskite (APV) nitrides are known for their diverse range of electronic properties, including superconductivity, magnetic effects, and nontrivial topological behaviors. In this study, we introduce a new family of APV nitrides by incorporating 4f-electron metals, which are characterized by strong electron correlations, localized magnetic moments, and spin-orbit coupling, to further investigate the distinctive properties of APVs. We employed high-throughput density functional theory (DFT) calculations to identify stable lanthanide APV nitride compounds. To tackle the challenge of strong electron correlation, we developed a double-screening framework that considers either a fully itinerant or localized nature of the f-electrons during calculations. Through this approach, we systematically identified 37 stable lanthanide APV nitride compounds from both thermodynamic and dynamical perspectives. Additionally, we observed nontrivial topological behaviors in these stable lanthanide APV nitride compounds as computed by DFT. Notably, Dirac and semi-Dirac cones were identified near the Fermi level for Er3TlN. This study paves the way for investigating lanthanide APVs, revealing potential novel physical properties by leveraging the rich physics of both APVs and f-electrons.