Abstract
The AYbCh2 (A=alkalimetal, Ch=chalcogen) delafossites are a family of crystals which have a triangular lattice of effective S=1/2 moments on their Yb atoms. They hold great promise for the realization of the triangular quantum spin liquid state because of their defect-minimized growth and the ability to interchange chemical constituencies among the family. Here we use ab initio computations to evaluate the exchange couplings of four realized (and one theoretical) rhombohedral delafossite structures and examine the influence of chemical substitution on promoting the development of a quantum spin liquid state. We find good agreement with experiment regarding the antiferromagnetic nearest-neighbor exchange J1, but our calculations underestimate J2.
| Original language | English |
|---|---|
| Article number | 033050 |
| Journal | Physical Review Research |
| Volume | 5 |
| Issue number | 3 |
| DOIs | |
| State | Published - Jul 2023 |
Funding
This work was supported by the U.S. Department of Energy, Office of Science, National Quantum Information Science Research Centers, Quantum Science Center. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This research also used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.