The stability and topological behaviors in lanthanide antiperovskite nitrides: a high-throughput study

TL;DR

This study uses high-throughput DFT calculations to identify stable lanthanide antiperovskite nitrides, revealing their potential for novel topological and magnetic properties driven by 4f-electron physics.

Contribution

It introduces a double-screening framework for strong electron correlation in lanthanide APV nitrides and systematically identifies 37 stable compounds with topological features.

Findings

37 stable lanthanide APV nitrides identified

Observation of Dirac and semi-Dirac cones near Fermi level in Er3TlN

Potential for novel physical properties from 4f-electron physics

Abstract

Antiperovskite (APV) nitrides exhibit a diverse range of electronic properties, including superconductivity, magnetic effects, and nontrivial topological behaviors. In this study, we propose a new family of APV nitrides by incorporating 4$f$-electron metals, known for strong electron correlations, localized magnetic moments, and spin-orbit coupling, to further explore the unique properties of APVs. A high-throughput density functional theory (DFT) calculation was utilized to identify stable lanthanide APV nitride compounds. To address the challenge of strong electron correlation, we developed a double-screening framework that assumes either a fully itinerant or localized nature of the $f$-electrons during calculations. Using this approach, we systematically identified 37 stable lanthanide APV nitride compounds from both thermodynamic and dynamical perspectives. Furthermore, we report nontrivial topological behaviors observed among these stable lanthanide APV nitride compounds, as computed by DFT. Notably, Dirac and semi-Dirac cones are observed near the Fermi level for Er$_3$TlN. This study opens a pathway to investigate lanthanide APVs, revealing potential novel physical properties by leveraging the rich physics of both APVs and $f$-electrons.