Multipolar exchange interaction and complex order in insulating lanthanides
نویسندگان
چکیده
In insulating lanthanides, unquenched orbital momentum and weak crystal-field (CF) splitting of the atomic $J$ multiplet at lanthanide ions result in a highly ranked (multipolar) exchange interaction between them complex low-temperature magnetic order not fully uncovered by experiment. Explicitly correlated {\it ab initio } methods proved to be efficient for an accurate description CF multiplets magnetism individual such materials. Here we extend this methodology develop first-principles microscopic theory multipolar $J$-multiplets $f$ metal compounds. The key point approach is complete account Goodenough's mechanism along with traditional Anderson's superexchange other contributions, former being dominant many Application ground-state neodymium nitride rocksalt structure reveals nature its ferromagnetic order. We found that primary secondary parameters (of $T_{1u}$ $E_g$ symmetry, respectively) contain non-negligible $J$-tensorial contributions up ninth calculated spin-wave dispersion thermodynamic properties show they cannot simulated quantitatively confining ground on Nd sites. Our results demonstrate low-energy Hamiltonian represents powerful tool study materials
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ژورنال
عنوان ژورنال: Physical review
سال: 2022
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.105.144401