Abstract
We study physical properties of a potential candidate for the physical realization of the SU(4) spin-orbital model - layered alpha-ZrCl3. Both DFT and DFT+U+SOC calculations show that this material most probably dimerizes at normal conditions. Therefore it is unlikely that symmetric SU(4) model can be used for description of magnetic properties of alpha-ZrCl3 at low temperatures. In the dimerized structure electrons occupy molecular orbitals formed by the xy orbitals. One might expect a non-magnetic ground state in this case. Interestingly the energy difference between various dimers packings is rather small and thus dimers may start to flow over the lattice as they do in Li2RuO3.
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