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Modeling magnetism of hexagonal Fe monolayers on 4d substrates
Author(s) -
AlZubi A.,
Bihlmayer G.,
Blügel S.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147090
Subject(s) - antiferromagnetism , magnetism , monolayer , ground state , condensed matter physics , hexagonal crystal system , polarizability , materials science , heisenberg model , state (computer science) , spin (aerodynamics) , k nearest neighbors algorithm , chemistry , physics , crystallography , nanotechnology , computer science , atomic physics , quantum mechanics , thermodynamics , algorithm , molecule , artificial intelligence
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).