Home > Publications database > Ferromagnetic Spin Coupling of 2p Impurities in Band Insulators Stabilized by an Intersite Coulomb Interaction: Nitrogen-Doped MgO > print

001     16693
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024 7 _ |2 DOI
|a 10.1103/PhysRevLett.107.137203
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041 _ _ |a eng
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|a Physics, Multidisciplinary
100 1 _ |0 P:(DE-Juel1)VDB87181
|a Slipukhina, I.
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245 _ _ |a Ferromagnetic Spin Coupling of 2p Impurities in Band Insulators Stabilized by an Intersite Coulomb Interaction: Nitrogen-Doped MgO
260 _ _ |a College Park, Md.
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|c 2011
300 _ _ |a 137203
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440 _ 0 |0 4925
|a Physical Review Letters
|v 107
|x 0031-9007
|y 13
500 _ _ |3 POF3_Assignment on 2016-02-29
500 _ _ |a We 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.
520 _ _ |a 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.
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|a Lezaic, M.
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856 7 _ |u http://dx.doi.org/10.1103/PhysRevLett.107.137203
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