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| 001 | 902637 | ||
| 005 | 20240625095040.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevB.104.125116 |2 doi |
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| 100 | 1 | _ | |a Zhang, Guoren |0 P:(DE-Juel1)144464 |b 0 |
| 245 | _ | _ | |a Magnetic superexchange couplings in Sr 2 IrO 4 |
| 260 | _ | _ | |a Woodbury, NY |c 2021 |b Inst. |
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| 520 | _ | _ | |a We investigate the magnetic couplings in Sr2IrO4 in the Mott-insulating picture, combining density-functional theory, dynamical mean-field theory, and many-body perturbation theory. We first determine the form of the jeff=1/2 pseudospin via the local-density-approximation + dynamical mean-field theory approach. Next we study the magnetic interactions in the strong-to-intermediate coupling regime. To this end, we calculate the superexchange pseudospin tensors Γ1, Γ2, and Γ3 up to fourth order and analyze their dependence on the screened Coulomb interaction integrals U and J. We show that, due to term cancellations, the experimental nearest-neighbor coupling Γ1 is reasonably well reproduced for a whole range of realistic (U,J) values. We show that increasing the Hund's rule coupling J (within the window of realistic values) can lead to large fourth-order contributions, which could explain the ferromagnetic next-nearest-neighbor coupling Γ2 extracted from the spin-wave dispersion. This regime is characterized by a sizable ring exchange K. For (U,J) values that yield a Mott insulator with a half-filled jeff=1/2 state, however, fourth-order terms remain minor even if the gap is small. For no realistic parameters, we find a sizable next-next-nearest-neighbor coupling Γ3∼|Γ2|. Possible implications are discussed. |
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| 588 | _ | _ | |a Dataset connected to CrossRef, Journals: juser.fz-juelich.de |
| 700 | 1 | _ | |a Pavarini, Eva |0 P:(DE-Juel1)130881 |b 1 |e Corresponding author |
| 773 | _ | _ | |a 10.1103/PhysRevB.104.125116 |g Vol. 104, no. 12, p. 125116 |0 PERI:(DE-600)2844160-6 |n 12 |p 125116 |t Physical review / B |v 104 |y 2021 |x 1098-0121 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/902637/files/PhysRevB.104.125116.pdf |y OpenAccess |
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