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  4. Charge ordering in Ir dimers in the ground state of Ba5AlIr2O11
 
research article

Charge ordering in Ir dimers in the ground state of Ba5AlIr2O11

Katukuri, Vamshi M.  
•
Lu, Xingye
•
McNally, D. E.
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February 7, 2022
Physical Review B

It has been well established experimentally that the interplay of electronic correlations and spin-orbit interactions in Ir4+ and Ir5+ oxides results in insulating J(eff) = 1/2 and J(eff) = 0 ground states, respectively. However, in compounds where the structural dimerization of iridium ions is favorable, the direct Ir d-d hybridization can be significant and takes a key role. Here, we investigate the effects of direct Ir d-d hybridization in comparison with electronic correlations and spin-orbit coupling in Ba5AlIr2O11, a compound with Ir dimers. Using a combination of ab initio many-body wave-function quantum chemistry calculations and resonant inelastic x-ray scattering experiments, we elucidate the electronic structure of Ba5AlIr2O11. We find excellent agreement between the calculated and the measured spin-orbit excitations. Contrary to expectations, the analysis of the many-body wave function shows that the two Ir (Ir4+ and Ir5+) ions in the Ir2O9 dimer unit in this compound preserve their local J(eff) character close to 1/2 and 0, respectively. The local point group symmetry at each of the Ir ions plays an important role, significantly limiting the direct d-d hybridization. Our results emphasize that minute details in the local crystal field environment can lead to dramatic differences in the electronic states in iridates and 5d oxides in general.

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Type
research article
DOI
10.1103/PhysRevB.105.075114
Web of Science ID

WOS:000763702300007

Author(s)
Katukuri, Vamshi M.  
•
Lu, Xingye
•
McNally, D. E.
•
Dantz, Marcus
•
Strocov, Vladimir N.
•
Sala, M. Moretti
•
Upton, M. H.
•
Terzic, J.
•
Cao, G.
•
Yazyev, Oleg, V  
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Date Issued

2022-02-07

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

105

Issue

7

Article Number

075114

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

basis-sets

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
March 28, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/186746
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