Localization Mechanism of Interstitial Electronic States in Electride Mayenite

Dmitry Y. Novoselov, Mary A. Mazannikova, Dmitry M. Korotin, Alexey O. Shorikov, Michael A. Korotin, Vladimir I. Anisimov, Artem R. Oganov

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Electrides contain interstitial electrons with the states that are spatially separated from the crystal framework states and form a detached electronic subsystem. In mayenite [Ca12Al14O32]2+(e-)2interstitial electrons form a unique charge network where localization and delocalization coexist, pointing to the importance of investigating the many-body nature of electride states. Using density functional theory and dynamical mean-field theory, we show a tendency toward electron localization and antiferromagnetic pairing, which leads to the formation of an experimentally observed peak under the Fermi level. The effect is associated with strong hybridization between interstitial electronic states, which removes the degeneracy and leads to the formation of a singlet state on a bonding molecular orbital as well as with the Coulomb interaction between interstitial electrons. Our work provides a fundamental understanding of the localization mechanism of interstitial electrons in mayenite and proposes a new approach for a proper description of the electronic subsystem of mayenite and other electrides.

Original languageEnglish
Pages (from-to)7155-7160
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume13
Issue number31
DOIs
Publication statusPublished - 11 Aug 2022

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