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@ARTICLE{Hoffmann:874049,
author = {Hoffmann, Markus and Blügel, Stefan},
title = {{S}ystematic derivation of realistic spin models for
beyond-{H}eisenberg solids},
journal = {Physical review / B},
volume = {101},
number = {2},
issn = {2469-9950},
address = {Woodbury, NY},
publisher = {Inst.},
reportid = {FZJ-2020-01204},
pages = {024418},
year = {2020},
abstract = {We present a systematic derivation of effective lattice
spin Hamiltonians derived from a rotationally invariant
multiorbital Hubbard model including a term ensuring Hund's
rule coupling. The Hamiltonians are derived down-folding the
fermionic degrees of freedom of the Hubbard model into the
proper low-energy spin sector using Löwdin partitioning,
which will be outlined in detail for the case of two sites
and two orbitals at each site. Correcting the ground state
systematically up to fourth order in the hopping of
electrons, we find, for spin S≥1, the biquadratic,
three-spin, and four-spin interactions beyond the
conventional Heisenberg term. Comparing the puzzling energy
spectrum of the magnetic states for a single Fe monolayer on
Ru(0001), obtained from density functional theory, with the
spin Hamiltonians taken at the limit of classical spins, we
show that the previously ignored three-spin interaction can
be comparable in size to the conventional Heisenberg
exchange.},
cin = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
ddc = {530},
cid = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
$I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
pnm = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
Controlling Configuration-Based Phenomena (POF3-143)},
pid = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000508449400009},
doi = {10.1103/PhysRevB.101.024418},
url = {https://juser.fz-juelich.de/record/874049},
}