Nonlocal Coulomb interaction and spin-freezing crossover as a route to valence-skipping charge order

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Multiorbital systems away from global half-filling host intriguing physical properties promoted by Hund's coupling. Despite increasing awareness of this regime dubbed Hund's metal, effect of nonlocal interaction is still elusive. Here we study a three-orbital model with 1/3 filling (two electrons per site) including the intersite Coulomb interaction (V). Using the GW plus extended dynamical mean-field theory, the valence-skipping charge order transition is shown to be driven by V. Most interestingly, the instability to this transition is significantly enhanced in the spin-freezing crossover regime, thereby lowering the critical V to the formation of charge order. This behavior is found to be closely related to the population profile of the atomic multiplet states in the spin-freezing regime. In this regime, maximum spin states are dominant in each total charge subspace with substantial amount of one- and three-electron occupations, which leads to almost equal population of one- and the maximum spin three-electron state. Our finding unveils another feature of the Hund's metal and has potential implications for the broad range of multiorbital systems as well as the recently discovered charge order in iron pnictides.
Publisher
NATURE PUBLISHING GROUP
Issue Date
2020-03
Language
English
Article Type
Article
Citation

NPJ QUANTUM MATERIALS, v.5, no.1, pp.19

ISSN
2397-4648
DOI
10.1038/s41535-020-0221-9
URI
http://hdl.handle.net/10203/273838
Appears in Collection
PH-Journal Papers(저널논문)
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