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TT: Fachverband Tiefe Temperaturen

TT 5: Frustrated Magnets – Spin Liquids

TT 5.2: Vortrag

Montag, 5. September 2022, 15:30–15:45, H10

Microscopic modeling of the Kitaev spin liquid candidates Li₃Co₂SbO₆ and Na₃Co₂SbO₆ under uniaxial strain — •Willi Roscher, Huimei Liu, Jeroen van den Brink, and Oleg Janson — Leibniz Institute for Solid State and Materials Research IFW Dresden, 01069 Dresden, Germany

We have studied the magnetic properties of two Kitaev spin liquid candidates Li₃Co₂SbO₆ [1] and Na₃Co₂SbO₆ [2] under strain effect by using a microscopic density functional theory (DFT)-based analysis. Previous theoretical work [3] suggested that honeycomb cobaltates are promising candidates to realize the Kitaev spin liquid phase and can be driven there by lattice engineering. Following this conjecture, we simulate the effect of uniaxial strain along the c-axis. Low-energy tight-binding Hamiltonians were first obtained using DFT calculations and Wannier projections. Using the DFT-estimated parameters, we calculate the exchange parameters of the extended Kitaev-Heisenberg model. In this way, we get insights into the magnetic behavior of these materials under uniaxial strain. A small reduction of the trigonal splitting is found for tensile strain. Even though the strain is insufficient to drive the compounds into the spin liquid phase, the non-Kitaev terms are greatly suppressed in the investigated strain range. Our quantitative calculations shed light for the materialization of the Kitaev model.

[1] M. Stratan et al., New J. Chem. 43, 13545 (2019)

[2] L. Viciu et al., J. Solid State Chem. 180, 1060 (2007)

[3] H. Liu et al., Phys. Rev. Lett. 125, 047201 (2020)