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)

ORAL

Abstract

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.

–

Publication: John W. Villanova, Allen O. Scheie, D. Alan Tennant, Satoshi Okamoto, and Tom Berlijn, "First-principles derivation of magnetic interactions in the triangular quantum spin liquid candidates KYbCh2 (Ch=S, Se, Te) and AYbSe2 (A=Na, Rb)", Phys. Rev. Research 5, 033050 (2023).

Presenters

  • John W Villanova

    • Oak Ridge National Laboratory

Authors

  • John W Villanova

    • Oak Ridge National Laboratory

  • Allen O Scheie

    • Los Alamos National Laboratory

  • David A Tennant

    • the University of Tennessee at Knoxville
    • Oak Ridge National Lab
    • University of Tennessee, Knoxville
    • University of Tennessee

  • Satoshi Okamoto

    • Oak Ridge National Laboratory
    • Oak Ridge National Lab

  • Tom Berlijn

    • Oak Ridge National Laboratory