Dresden 2026 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 72: Correlated Magnetism – Spin Liquids I

TT 72.9: Vortrag

Donnerstag, 12. März 2026, 11:45–12:00, HSZ/0105

Pressure dependent ab-initio studies of the Kitaev candidate Ag₃LiRh₂O₆ — •Bolivar Efrain Insuasti Pazmino¹, Ramesh Dhakal², Shi Feng³, Steve M. Winter², Johannes Knolle³, and Alexander A. Tsirlin¹ — ¹Leipzig University, Germany. — ²Wake Forest University, USA — ³Technical Universty of Munich, Germany

Ag₃LiRh₂O₆ is created by substituting Li with larger Ag atoms in Li₂RhO₃ [1]. This "negative pressure" expands the lattice and distorts the RhO₆ octahedra, altering the Rh-O-Rh angle that governs proximity to the quantum spin liquid state. Under hydrostatic pressure, the compound shows a sharp reduction in Néel temperature up to 4 GPa, with a transition to a non-magnetic state only at 6.6 GPa [2].

We perform ab initio calculations on the ideal crystal. Geometry optimization and Wannier functions are obtained using DFT. Magnetic couplings are derived from second-order perturbation theory and exact cluster diagonalization. Both methods agree well on the general trends of the couplings, but also reveal differences. While a large negative off-diagonal Γ^′ along with the sizable trigonal crystal field may indicate deviations from the j_eff=1/2 state, the strong Kitaev coupling suggests the material remains close to that limit. The talk will address these questions by discussing the material’s microscopic behavior. This work was supported by DFG via TRR360 (492547816).
[1] F. Bahrami et al., Sci. Adv. 8, eabl5671 (2022)
[2] P. Sakrikar, B. Shen, E. Poldi et al., Nat Com. 16:4712 (2025)

Keywords: Kitaev model; Honeycomb magnets; Spin liquids; pressure tunning; frustrated magnets