November 2023

Journal

Localized-itinerant dichotomy and unconventional magnetism in SrRu2O6

By:
Okamoto, Satoshi ; Ochi, Masayuki; Arita, Ryotaro; Yan, Jiaqiang ; Trivedi, Nandini
Journal Name:
Scientific Reports
Page Number:
11742
Volume:
7
Issue Number:
1
Publication Date:
November 9, 2023
View DOI Listing:
https://doi.org/10.1038/s41598-017-08503-y

Abstract

Electron correlations tend to generate local magnetic moments that usually order if the lattices are not too frustrated. The hexagonal compound SrRu$_2$O$_6$ has a relatively high N{'e}el temperature but small local moments, which seem to be at odds with the nominal valence of Ru$^{5+}$ in the $t_{2g}^3$ configuration. Here, we investigate the electronic and magnetic properties of SrRu$_2$O$_6$ 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, consistent with a DFT prediction. While the agreement with DFT might indicate that SrRu$_2$O$_6$ is in the weak coupling regime, our DMFT studies provide evidence from the mass enhancement and local moment formation that indicate correlation effects play a significant role. The local moment per Ru site is about a factor 2 larger than the ordered moment at low temperatures and remains finite in the whole temperature range investigated. Our theoretical N{'e}el temperature $sim 700$~K is in reasonable agreement with experimental observations. Due to a small lattice distortion, the degenerate $t_{2g}$ manifold is split and the quasiparticle weight is renormalized significantly in the $a_{1g}$ state, while correlation effects in $e_g'$ states are about a factor of 2--3 weaker. SrRu$_2$O$_6$ 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.