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000016693 1001_ $$0P:(DE-Juel1)VDB87181$$aSlipukhina, I.$$b0$$uFZJ
000016693 245__ $$aFerromagnetic Spin Coupling of 2p Impurities in Band Insulators Stabilized by an Intersite Coulomb Interaction: Nitrogen-Doped MgO
000016693 260__ $$aCollege Park, Md.$$bAPS$$c2011
000016693 300__ $$a137203
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000016693 440_0 $$04925$$aPhysical Review Letters$$v107$$x0031-9007$$y13
000016693 500__ $$3POF3_Assignment on 2016-02-29
000016693 500__ $$aWe appreciate valuable discussions with K. Rushchanskii and A. Liebsch, and the support of the Julich Supercomputing Centre. I. S. and M. L. gratefully acknowledge the support of the Young Investigators Group Program of the Helmholtz Association, Contract No. VH-NG-409.
000016693 520__ $$aFor 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.
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