This title appears in the Scientific Report :
2011
Please use the identifier:
http://dx.doi.org/10.1002/pssb.201147090 in citations.
Modeling magnetism of hexagonal Fe monolayers on 4d substrates
Modeling magnetism of hexagonal Fe monolayers on 4d substrates
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...
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Personal Name(s): | Al-Zubi, A. |
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Bihlmayer, G. / Blügel, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA-FIT; JARA-FIT Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physica status solidi / B, 248 (2011) S. 2242 - 2247 |
Imprint: |
Weinheim
Wiley-VCH
2011
|
Physical Description: |
2242 - 2247 |
DOI: |
10.1002/pssb.201147090 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
248 |
Subject (ZB): | |
Publikationsportal JuSER |
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 |