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Electronic and magnetic properties of SrRu$_2$O$_6$ | | Satoshi Okamoto
; Masayuki Ochi
; Ryotaro Arita
; Jiaqiang Yan
; Nandini Trivedi
; | | Date: |
15 Mar 2017 | | 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 seems 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 nearly identical to 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 the itinerant band picture and Mott physics coexist with
an orbitally-selective Mott transition within the $t_{2g}$ sector. | | Source: | arXiv, 1703.4926 | | Services: | Forum | Review | PDF | Favorites | |
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