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000016696 084__ $$2WoS$$aPhysics, Condensed Matter
000016696 1001_ $$0P:(DE-Juel1)130498$$aAl-Zubi, A.$$b0$$uFZJ
000016696 245__ $$aModeling magnetism of hexagonal Fe monolayers on 4d substrates
000016696 260__ $$aWeinheim$$bWiley-VCH$$c2011
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000016696 520__ $$aMapping the total energies obtained from first principles calculations to model Hamiltonians is a powerful technique to explore the magnetic ground state of a system. We analyze the applicability of this approach in the presence of highly polarizable substrates, e. g. for an ultrathin Fe layer on Pd(111), Rh(111), Ru(0001), or Tc(0001). We find that the traditionally accepted model Hamiltonians (Heisenberg plus nearest neighbor higher-order spin Hamiltonians) are not sufficient to capture the magnetic interactions in these systems and examine new terms that can be included to improve the description. Challenges for this technique are exemplified by the double-rowwise antiferromagnetic (AFM) ground state predicted for Fe/Rh(111). (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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000016696 65320 $$2Author$$adensity functional theory
000016696 65320 $$2Author$$amagnetic structures
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000016696 65320 $$2Author$$athin films
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