First-principles derivation of magnetic interactions in the triangular quantum spin liquid candidates KYbCh<sub>2</sub> (Ch=S, Se, Te) and AYbSe<sub>2</sub> (A=Na, Rb)

The AYbCh₂ (A=alkali metal, Ch=chalcogen) delafossites hold great promise for the realization of the triangular quantum spin liquid state because of their defect-minimized growth and lack of magnetic ordering down to extremely low temperature. Here we use ab initio computations and strong coupling perturbation theory to evaluate the exchange couplings of the delafossites and examine the influence of chemical substitution on promoting the development of a quantum spin liquid state.

*This work was led by the U.S. Department of Energy, Office of Science, National Quantum Information Science Research Centers, Quantum Science Center.

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Bulletin of the American Physical Society

2024 APS March Meeting

Monday–Friday, March 4–8, 2024; Minneapolis & Virtual

Session S22: Quantum Spin Liquids III: Triangular and Honeycomb Systems

Abstract: S22.00005 : First-principles derivation of magnetic interactions in the triangular quantum spin liquid candidates KYbCh2 (Ch=S, Se, Te) and AYbSe2 (A=Na, Rb)*

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Abstract: S22.00005 : First-principles derivation of magnetic interactions in the triangular quantum spin liquid candidates KYbCh₂ (Ch=S, Se, Te) and AYbSe₂ (A=Na, Rb)*