Ferromagnetic spin coupling of 2p-impurities in band insulators stabilized by intersite Coulomb interaction: Nitrogen-doped MgO

Abstract

For a nitrogen dimer in insulating MgO, a ferromagnetic coupling between spin-polarized $2p$-holes is revealed by calculations based on the density functional theory amended by an on-site Coulomb interaction and corroborated by the Hubbard model. It is shown that the ferromagnetic coupling is facilitated by a T-shaped orbital arrangement of the $2p$-holes, which is in its turn controlled by an intersite Coulomb interaction due to the directionality of the $p$-orbitals. We thus conjecture that this interaction is an important ingredient of ferromagnetism in band insulators with $2p$ dopants.

Accepted for publication in Physical Review Letters

References in corpus (4)

• Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs
• Magnetism from $2p$ States in Alkaline Earth Monoxides: Trends with Varying N Impurity Concentration
• Ferromagnetism in Nitrogen-doped MgO
• Electronic structure and exchange constants in magnetic semiconductors digital alloys: chemical and band-gap effects

Cited by in corpus (7)

• Defect-Induced Magnetism in Solids
• Defect-induced magnetism in SiC: Interplay between ferromagnetism and paramagnetism
• Ab initio typical medium theory of substitutional disorder
• Catalytic Growth of N-doped MgO on Mo(001)
• Nitrogen and fluorine doped ZrO${}_2$: A promising $p$-$n$ junction for ultraviolet light-emitting diode
• Is N-doped SrO magnetic? A first-principles view
• Substantial optical dielectric enhancement by volume compression in LiAsSe${}_2$