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- W3200491462 abstract "We investigate the magnetic couplings in ${mathrm{Sr}}_{2}{mathrm{IrO}}_{4}$ 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 ${j}_{mathrm{eff}}=1/2$ 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 ${mathrm{ensuremath{Gamma}}}_{1}, {mathrm{ensuremath{Gamma}}}_{2}$, and ${mathrm{ensuremath{Gamma}}}_{3}$ 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 ${mathrm{ensuremath{Gamma}}}_{1}$ 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 ${mathrm{ensuremath{Gamma}}}_{2}$ 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 ${j}_{mathrm{eff}}=1/2$ 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 ${mathrm{ensuremath{Gamma}}}_{3}ensuremath{sim}|{mathrm{ensuremath{Gamma}}}_{2}|$. Possible implications are discussed." @default.
- W3200491462 created "2021-09-27" @default.
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- W3200491462 date "2021-09-13" @default.
- W3200491462 modified "2023-10-15" @default.
- W3200491462 title "Magnetic superexchange couplings in Sr2IrO4" @default.
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- W3200491462 doi "https://doi.org/10.1103/physrevb.104.125116" @default.
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