Magnetism from $2p$ States in Alkaline Earth Monoxides: Trends with Varying N Impurity Concentration

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dc.creatorPardo, V.
dc.creatorPickett, W. E.
dc.date2008-08-06
dc.date.accessioned2026-07-07T10:13:47Z
dc.date.available2026-07-07T10:13:47Z
dc.description$2p$-based magnetic moments and magnetic coupling are studied with density functional based methods for substitutional N in the alkaline earth monoxide series MgO, CaO, SrO, BaO. The hole is rather strongly localized near the N$^{2-}$ ion, being somewhat more so when strong on-site interactions are included in the calculations. Strong magnetic coupling is obtained in the itinerant electron limit but decreases strongly in the localized limit in which the Coulomb repulsion within the N $2p$ shell (U) is much greater than the N $2p$ impurity bandwidth (W). We find that this limit is appropriate for realistic N concentrations. Ordering on a simple cubic sublattice may maximize the magnetic coupling due to its high directionality.
dc.description6 pages, 4 figures, 3 tables
dc.identifierhttps://arxiv.org/abs/0808.0924
dc.identifierhttp://arxiv.org/abs/0808.0924
dc.identifierPhys. Rev. B 78, 134427 (2008)
dc.identifierdoi:10.1103/PhysRevB.78.134427
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/172651
dc.subjectStrongly Correlated Electrons
dc.titleMagnetism from $2p$ States in Alkaline Earth Monoxides: Trends with Varying N Impurity Concentration
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