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000012045 084__ $$2WoS$$aPhysics, Condensed Matter
000012045 1001_ $$0P:(DE-Juel1)VDB37196$$aLounis, S.$$b0$$uFZJ
000012045 245__ $$aMapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co
000012045 260__ $$aCollege Park, Md.$$bAPS$$c2010
000012045 300__ $$a180404
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000012045 440_0 $$04919$$aPhysical Review B$$v82$$x1098-0121$$y18
000012045 500__ $$aWe are grateful to J. Kudrnovsky, I. Turek, and S. Blugel for fruitful discussions. S.L. wishes to thank the Alexander von Humboldt Foundation for financial support and D.L. Mills for discussions and hospitality.
000012045 520__ $$aMapping 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.
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