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

Slipukhina, I.; Blügel, S.; Mavropoulos, Ph.; Lezaic, M.

doi:10.1103/PhysRevLett.107.137203

Journal Article

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

Slipukhina, I.FZJ* ; Mavropoulos, P.FZJ* ; Blügel, S.FZJ* ; Lezaic, M.FZJ*

2011
APS College Park, Md.

Physical review letters 107, 137203 (2011) [10.1103/PhysRevLett.107.137203]

This record in other databases:

Please use a persistent id in citations: http://hdl.handle.net/2128/7324 doi:10.1103/PhysRevLett.107.137203

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.

Keyword(s): J

Classification:

Physics, Multidisciplinary

Note: 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.

Contributing Institute(s):

Research Program(s):