Journal Article

PreJuSER-12045

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co

Lounis, S.FZJ* ; Dederichs, P. H.FZJ*

2010
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10965  doi:10.1103/PhysRevB.82.180404

Abstract: 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.

Keyword(s): J

Note: 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Theorie der Strukturbildung (IFF-3)

Research Program(s):

1. BioSoft: Makromolekulare Systeme und biologische Informationsverarbeitung (P45)

Appears in the scientific report 2010

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