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• W3205779966 abstract "We explore the transition to a charge-disproportionated insulating phase in a five-orbital cubic tight-binding model applicable to transition-metal perovskites with a formal ${d}^{4}$ occupation of the transition-metal cation, such as ferrates or manganites. We use dynamical mean-field theory to obtain the phase diagram as a function of the average local Coulomb repulsion $U$ and the Hund's coupling $J$. The main structure of the phase diagram follows from the zero bandwidth (atomic) limit and represents the competition between high-spin and low-spin homogeneous and an inhomogeneous charge-disproportionated state. This results in two distinct insulating phases: the standard homogeneous Mott insulator and the inhomogeneous charge-disproportionated insulator, recently also termed Hund's insulator. We characterize the unconventional nature of this Hund's insulating state. Our results are consistent with previous studies of two- and three-orbital models applicable to isolated ${t}_{2g}$ and ${e}_{g}$ subshells, respectively, with the added complexity of the low-spin/high-spin transition. We also test the applicability of an effective two-orbital $({e}_{g}text{ensuremath{-}}mathrm{only})$ model with disordered $S=3/2phantom{rule{4pt}{0ex}}{t}_{2g}$ core spins. Our results show that the overall features of the phase diagram in the high-spin region are well described by this simplified two-orbital model, but also that the spectral features exhibit pronounced differences compared to the full five-orbital description." @default.
• W3205779966 created "2021-10-25" @default.
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• W3205779966 date "2021-10-21" @default.
• W3205779966 modified "2023-09-27" @default.
• W3205779966 title "Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msup><mml:mi>d</mml:mi><mml:mn>4</mml:mn></mml:msup></mml:math> perovskites" @default.
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• W3205779966 doi "https://doi.org/10.1103/physrevb.104.165135" @default.
• W3205779966 hasPublicationYear "2021" @default.
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