1D Magnetic Topological Inorganic Electrides

Abstract

Abstract Inorganic electrides, which are characterized by the presence of interstitial anionic electrons (IAEs) within distinct geometric cavities, exhibit unique properties and have garnered significant attention in various fields. Nevertheless, inorganic electrides face significant challenges in terms of their stability and magnetic topological states. To address these issues, a combination of high‐throughput screening, first‐principles calculations, and experimental synthesis is used to identify a series of stable 1D magnetic topological inorganic electrides with diverse properties and applications. Specifically, 17 ferromagnetic (FM) and 19 antiferromagnetic (AFM) 1D inorganic electrides, with different topological bulk and surface states are reported. Moreover, these 1D inorganic electrides exhibit lower work functions (≈3 eV) on the (001) surface, significantly enhancing their applications in ammonia synthesis. Further experimental synthesis and characterization suggested that 1D inorganic electrides exhibit extremely high stability owing to the strong hybridization between IAEs and atoms and the small surface area of IAEs. These findings involve the screening, investigation, preparation, and application of stable 1D magnetic topological inorganic electrides, heralding a new era in the study of 1D inorganic electrides in topological quantum science, spintronics, energy, and the corresponding interdisciplinary areas.