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    Orbital-tailored interstitial magnetism: From electrides to magnetrides

    Dmitry Y. Novoselov*

    • *Contact author: novoselov@imp.uran.ru

    Phys. Rev. B 112, 245112 – Published 2 December, 2025

    DOI: https://doi.org/10.1103/f6h3-v8r4

    Abstract

    Electrides provide a unique opportunity to study electron localization and emergent magnetism in systems where the Fermi surface is formed by interstitial electronic states. This work introduces “magnetrides” as electrides where nonatomic electrons develop correlated magnetic order while maintaining a spatially and electronically distinct subsystem from atomic states—a paradigm enabling pristine electron spin systems. This concept is realized in novel monolayer XF (X=Ca, Sr, Ba) electrenes, with BaF emerging as a prototypical example of “magnetrene” through its intrinsic interstitial moments, absent in the isoelectronic CaF and SrF. First-principles calculations trace this behavior to strain-tunable competition between cation s, p, and d orbital contributions that shape the electride molecular orbital's topology at the Fermi level. The resulting system combines metallicity, robust in-plane ferromagnetism, strongly correlated localization (U=2.9eV) confirmed by DMFT, and orbital-controlled magnetic transitions, establishing 2D magnetrenes as a versatile platform for designing nonatomic magnetic quantum phases.

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