TY  - JOUR
AU  - Lounis, S.
AU  - Dederichs, P. H.
TI  - Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co
JO  - Physical review / B
VL  - 82
IS  - 18
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-12045
SP  - 180404
PY  - 2010
N1  - We are grateful to J. Kudrnovsky, I. Turek, and S. Blugel for fruitful discussions. S.L. wishes to thank the Alexander von Humboldt Foundation for financial support and D.L. Mills for discussions and hospitality.
AB  - Mapping the magnetic exchange interactions from model Hamiltonian to density-functional theory is a crucial step in multiscale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the spin moments, a spurious anisotropy in the standard mapping procedure is shown to occur provided by bilinear like contributions of high-order spin interactions. The evaluation of this anisotropy gives a hint on the strength of nonbilinear terms characterizing the system under investigation.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000284046300002
DO  - DOI:10.1103/PhysRevB.82.180404
UR  - https://juser.fz-juelich.de/record/12045
ER  -