Magnetic Electrides: High-Throughput Material Screening, Intriguing Properties, and Applications

Abstract

Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been discovered in recent years, magnetic electrides have received limited attention, with few investigations into their fundamental physics and practical applications. In this work, 51 magnetic electrides (12 antiferromagnetic, 13 ferromagnetic, and 26 interstitial-magnetic) were identified using high-throughput computational screening methods and the latest Materials Project database. Based on their compositions, these magnetic electrides can be classified as magnetic semiconductors, metals, or half-metals, each with unique topological states and excellent catalytic performance for N2 fixation due to their low work functions and excess electrons. The novel properties of magnetic electrides suggest potential applications in spintronics, topological electronics, electron emission, and as high-performance catalysts. This work marks the beginning of a new era in the identification, investigation, and practical applications of magnetic electrides.

Tuning the Magnetic Properties of Two-Dimensional Electride Gd2C via Halogenation

“…Both exchange couplings and SIA respond sensitively to biaxial strain, facilitating convenient magnetic phase switching and improved magnetic thermal stability appealing for device applications. The insights and methods of the present study can be instrumental for studying the emergent family of magnetic electrides , hosting a composite spin lattice consisting of both spin-polarized AEs and transition metal ions.…”

Multi‐Dimensional Topological Fermions in Electrides

“…It further revealed the strong correlation between the cations around the interstitial positions and the electrides. Benefiting from the rapid development of high-throughput screening, structure search and material design, a large number of inorganic electrides have been theoretically predicted and experimentally confirmed, [27][28][29][30][31][32][33][34][35][36][37] such as the ternary ferromagnetic electride Ca 5 Ga 2 N 4 , [32] 1D electrides NaBa 2 O, [32] 0D electrides 𝛽-Yb 5 Sb 3 with Mott-insulating feature, [34] 1D electrides Y 5 Si 3 , [35] Sr/Ba 3 CrN 3 , [36] 2D electrides Sc 2 C, [37] Sr/Ba 2 N. [17] The discovery of these electrides greatly expanded the family of electron-rich materials.…”

Coexistence of ferromagnetism and charge density waves in monolayer LaBr2

“…[20][21][22][23][24] The recent two exciting developments of this field are the anionic electrons (AEs) as magnetic centers [25][26][27][28] and monolayer electrides (named electrenes). [29][30][31][32][33] In particular, the magnetic electrenes, [34][35][36][37][38][39] such as LaBr 2 , have attracted immense interest recently because of their various exotic properties, such as half-metallicity, 40 bimerons, 41 negative piezoelectric coefficient, 42 and valley polarization. 43,44 The emergence of anionic electrons is explained by a mechanism based on Pauli expulsion, in which valence electrons are ''squeezed out'' by core electrons when the interatomic distance is sufficiently small.…”