Interplay of spin-orbit coupling and vibronic coupling on heavy d1 site of cubic double perovskites is investigated by ab initio calculations. The stabilization energy of spin-orbital-lattice entangled states is found comparable to or larger than the exchange interactions, suggesting the presence of Jahn-Teller dynamics in the systems. In Ba2YMoO6, the pseudo JT coupling enhances the mixing of the ground and excited spin-orbit multiplet states, which results in strong temperature dependence of effective magnetic moments. The entanglement of the spin and lattice degrees of freedom induces a strong magneto-elastic response. This multiferroic effect is at the origin of the recently reported breaking of local point symmetry accompanying the development of magnetic ordering in Ba2NaOsO6.
@article{arxiv.1803.06945,
title = {Spin-orbital-lattice entangled states in cubic $d^1$ double perovskites},
author = {Naoya Iwahara and Veacheslav Vieru and Liviu F. Chibotaru},
journal= {arXiv preprint arXiv:1803.06945},
year = {2018}
}