Strong electronic correlations in interstitial magnetic centers of zero-dimensional electride β-Yb5Sb3

Dmitry Y. Novoselov, Vladimir I. Anisimov, Artem R. Oganov

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4 Citations (Scopus)

Abstract

Using dynamical mean-field theory, we investigate the correlated nature of quantum-confined electrons localized in the crystal voids of the zero-dimensional electride β-Yb5Sb3. In this work, maximally localized Wannier functions were used to obtain an analytical description of the half-filled electride electronic states and to establish a high degree of their localization, with the magnetic moment of 1μB per anionic cavity. We reproduced the Mott metal-insulator transition, obtained the experimentally observed energy gap, and demonstrated the decrease of resistivity with increasing temperature, typical for semiconductors. The Curie-type temperature dependence of the compound's magnetic susceptibility was calculated and found to be in close agreement with experiment. These results obtained prove that the Coulomb correlations between the localized anionic electrons are the source of the observed electronic and magnetic properties of β-Yb5Sb3.

Original languageEnglish
Article number235126
JournalPhysical Review B
Volume103
Issue number23
DOIs
Publication statusPublished - 15 Jun 2021

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