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  4. Intercalant-mediated Kitaev exchange in Ag3LiIr2O6
 
research article

Intercalant-mediated Kitaev exchange in Ag3LiIr2O6

Yadav, Ravi  
•
Reja, Sahinur
•
Ray, Rajyavardhan
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July 11, 2022
Physical Review Research

The recently synthesized Ag3LiIr2O6 has been proposed as a Kitaev magnet in proximity to the quantum spin liquid phase. We explore its microscopic Hamiltonian and magnetic ground state using many-body quantum chemistry methods and exact diagonalization techniques. Our calculations establish a dominant bond dependent ferromagnetic Kitaev exchange between Ir sites and find that the inclusion of Ag 4d orbitals in the configuration interaction calculations strikingly enhances the Kitaev exchange. Furthermore, using exact diagonalization of the nearest-neighbor fully anisotropic J-K-Gamma Hamiltonian, we obtain the magnetic phase diagram as a function of further neighbor couplings. We find that the antiferromagnetic off-diagonal coupling stabilizes long range order, but the structure factor calculations suggest that the material is very close to the quantum spin liquid phase and the ordered state can easily collapse into a liquid by small perturbations such as structural distortion or bond disorder.

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Type
research article
DOI
10.1103/PhysRevResearch.4.033025
Web of Science ID

WOS:000829254700014

Author(s)
Yadav, Ravi  
•
Reja, Sahinur
•
Ray, Rajyavardhan
•
van den Brink, Jeroen
•
Nishimoto, Satoshi
•
Yazyev, Oleg, V  
Date Issued

2022-07-11

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Research
Volume

4

Issue

3

Article Number

033025

Subjects

Physics, Multidisciplinary

•

Physics

•

liquid

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
August 1, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/189676
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