Journal
PHYSICAL REVIEW LETTERS
Volume 127, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.127.077204
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Funding
- U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), Materials Sciences and Engineering Division
- Scientific Discovery through Advanced Computing (SciDAC) program - U.S. DOE, Office of Science, Advanced Scientific Computing Research and BES, Division of Materials Sciences and Engineering
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By analyzing the competition between ferromagnetic and antiferromagnetic tendencies, as well as the interplay of hoppings, Coulomb interactions, Hund's coupling, and crystal-field splittings in the iron oxychalcogenide Ce2O2FeSe2, it was found that large entanglements between doubly occupied and half filled orbitals play a key role in stabilizing the FM order. Computational techniques applied to a multiorbital Hubbard model confirmed the proposed FM mechanism.
An insulating ferromagnetic (FM) phase exists in the quasi-one-dimensional iron oxychalcogenide Ce2O2FeSe2, but its origin is unknown. To understand the FM mechanism, here a systematic investigation of this material is provided, analyzing the competition between ferromagnetic and antiferromagnetic tendencies and the interplay of hoppings, Coulomb interactions, Hund's coupling, and crystal-field splittings. Our intuitive analysis based on second-order perturbation theory shows that large entanglements between doubly occupied and half filled orbitals play a key role in stabilizing the FM order in Ce2O2FeSe2. In addition, via many-body computational techniques applied to a multiorbital Hubbard model, the phase diagram confirms the proposed FM mechanism.
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