This title appears in the Scientific Report :
2020
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.101.024418 in citations.
Please use the identifier: http://hdl.handle.net/2128/24395 in citations.
Systematic derivation of realistic spin models for beyond-Heisenberg solids
Systematic derivation of realistic spin models for beyond-Heisenberg solids
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 pro...
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Personal Name(s): | Hoffmann, Markus (Corresponding author) |
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Blügel, Stefan | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 101 101 (2020 2020) 2 2, S. 024418 024418 |
Imprint: |
Woodbury, NY
Inst.
2020
|
DOI: |
10.1103/PhysRevB.101.024418 |
Document Type: |
Journal Article |
Research Program: |
Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/24395 in citations.
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. |