Localized-itinerant dichotomy and unconventional magnetism in SrRu2O6

Satoshi Okamoto; Masayuki Ochi; Ryotaro Arita; Jiaqiang Yan; Nandini Trivedi

doi:10.1038/s41598-017-08503-y

Localized-itinerant dichotomy and unconventional magnetism in SrRu₂O₆

Satoshi Okamoto, Masayuki Ochi, Ryotaro Arita, Jiaqiang Yan, Nandini Trivedi

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Abstract

Electron correlations tend to generate local magnetic moments that usually order if the lattices are not too frustrated. The hexagonal compound SrRu₂O₆ has a relatively high Neel temperature but small local moments, which seem to be at odds with the nominal valence of Ru⁵⁺ in the t₂g₃ t 2 g 3 configuration. Here, we investigate the electronic property of SrRu₂O₆ using density functional theory (DFT) combined with dynamical-mean-field theory (DMFT). We find that the strong hybridization between Ru d and O p states results in a Ru valence that is closer to +4, leading to the small ordered moment ~1.2 μ _B. While this is consistent with a DFT prediction, correlation effects are found to play a significant role. The local moment per Ru site remains finite 2.3 μ _B in the whole temperature range investigated. Due to the lower symmetry, the t _2g manifold is split and the quasiparticle weight is renormalized significantly in the a _1g state, while the renormalization in eg e g ′ states is about a factor of 2-3 weaker. Our theoretical Neel temperature ∼700 K is in reasonable agreement with experimental observations. SrRu₂O₆ is a unique system in which localized and itinerant electrons coexist with the proximity to an orbitally-selective Mott transition within the t _2g sector.

Original language	English
Article number	11742
Journal	Scientific Reports
Volume	7
Issue number	1
DOIs	https://doi.org/10.1038/s41598-017-08503-y
State	Published - Dec 1 2017

Funding

The research by S.O. and J.Y. is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. This work was supported by JSPS KAKENHI Grants No. 15K17724 (M.O.) and 15H05883 (R.A.). N.T. acknowledges funding from DOE BES Grant DE-FG02-07ER46423. This research was initiated at the Kavli Institute for Theoretical Physics (KITP), the University of California, Santa Barbara, where three of the authors (S.O., R.A. and N.T.) attended the program “New Phases and Emergent Phenomena in Correlated Materials with Strong Spin-Orbit Coupling.” S.O., R.A. and N.T. thank the KITP, which is supported in part by the National Science Foundation under Grant No. NSF PHY11-25915, for hospitality.

Funders	Funder number
DOE BES	DE-FG02-07ER46423
National Science Foundation
U.S. Department of Energy
Office of Science
Basic Energy Sciences
Division of Materials Sciences and Engineering
Japan Society for the Promotion of Science	15H05883, 15K17724

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title = "Localized-itinerant dichotomy and unconventional magnetism in SrRu2O6",

abstract = "Electron correlations tend to generate local magnetic moments that usually order if the lattices are not too frustrated. The hexagonal compound SrRu2O6 has a relatively high Neel temperature but small local moments, which seem to be at odds with the nominal valence of Ru5+ in the t2g3 t 2 g 3 configuration. Here, we investigate the electronic property of SrRu2O6 using density functional theory (DFT) combined with dynamical-mean-field theory (DMFT). We find that the strong hybridization between Ru d and O p states results in a Ru valence that is closer to +4, leading to the small ordered moment ~1.2 μ B. While this is consistent with a DFT prediction, correlation effects are found to play a significant role. The local moment per Ru site remains finite 2.3 μ B in the whole temperature range investigated. Due to the lower symmetry, the t 2g manifold is split and the quasiparticle weight is renormalized significantly in the a 1g state, while the renormalization in eg e g ′ states is about a factor of 2-3 weaker. Our theoretical Neel temperature ∼700 K is in reasonable agreement with experimental observations. SrRu2O6 is a unique system in which localized and itinerant electrons coexist with the proximity to an orbitally-selective Mott transition within the t 2g sector.",

author = "Satoshi Okamoto and Masayuki Ochi and Ryotaro Arita and Jiaqiang Yan and Nandini Trivedi",

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AB - Electron correlations tend to generate local magnetic moments that usually order if the lattices are not too frustrated. The hexagonal compound SrRu2O6 has a relatively high Neel temperature but small local moments, which seem to be at odds with the nominal valence of Ru5+ in the t2g3 t 2 g 3 configuration. Here, we investigate the electronic property of SrRu2O6 using density functional theory (DFT) combined with dynamical-mean-field theory (DMFT). We find that the strong hybridization between Ru d and O p states results in a Ru valence that is closer to +4, leading to the small ordered moment ~1.2 μ B. While this is consistent with a DFT prediction, correlation effects are found to play a significant role. The local moment per Ru site remains finite 2.3 μ B in the whole temperature range investigated. Due to the lower symmetry, the t 2g manifold is split and the quasiparticle weight is renormalized significantly in the a 1g state, while the renormalization in eg e g ′ states is about a factor of 2-3 weaker. Our theoretical Neel temperature ∼700 K is in reasonable agreement with experimental observations. SrRu2O6 is a unique system in which localized and itinerant electrons coexist with the proximity to an orbitally-selective Mott transition within the t 2g sector.

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Localized-itinerant dichotomy and unconventional magnetism in SrRu₂O₆

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