First-principles study of magnetic structures of triangular antiferromagnets NaYbS2 and NaYbO2
Abstract
We investigate the magnetic interactions in triangular rare-earth delafossites materials NaYbO2 and NaYbS2 via first-principles calculations. The calculated Curie-Weiss temperatures are in good agreement with experiments. We perform classical Monte Carlo simulations of the two compounds using the extracted exchange parameters. We find that if only the nearest neighbor interactions are considered, the magnetic ground states of NaYbO2 and NaYbS2 are a stripe and a planar 120~ N\'eel state, respectively. The simulated transition temperatures are much higher than the lowest experimental temperatures, where no magnetic ordering was observed. However, we show by adding suitable second neighbor interactions, the classical magnetic ground state of NaYbO2 becomes to the Z2 vortex phase, and the simulated specific heat Cv are very similar to the experimental observations, with no obvious phase transition down to the extremely low temperature.
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