Journal Article

PreJuSER-16696

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Modeling magnetism of hexagonal Fe monolayers on 4d substrates

Al-Zubi, A.FZJ* ; Bihlmayer, G.FZJ* ; Blügel, S.FZJ*

2011
Wiley-VCH Weinheim

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Please use a persistent id in citations: doi:10.1002/pssb.201147090

Abstract: Mapping 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

Keyword(s): J ; density functional theory (auto) ; magnetic structures (auto) ; model Hamiltonians (auto) ; thin films (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)
4. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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Database coverage:
JCR ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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