TY  - JOUR
AU  - Slipukhina, I.
AU  - Mavropoulos, Ph.
AU  - Blügel, S.
AU  - Lezaic, M.
TI  - Ferromagnetic Spin Coupling of 2p Impurities in Band Insulators Stabilized by an Intersite Coulomb Interaction: Nitrogen-Doped MgO
JO  - Physical review letters
VL  - 107
SN  - 0031-9007
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-16693
SP  - 137203
PY  - 2011
N1  - 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.
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000295083100018
DO  - DOI:10.1103/PhysRevLett.107.137203
UR  - https://juser.fz-juelich.de/record/16693
ER  -