Can the Highly Symmetric SU(4) Spin—Orbital Model Be Realized in α-ZrCl3?

Abstract

We study physical properties of layered α-ZrCl3 as a potential candidate for the physical realization of the SU(4) spin—orbital model. Both DFT and DFT + U + SOC calculations show that this material most probably dimerizes at normal conditions. Therefore, it is unlikely that the symmetric SU(4) model can be used for description of magnetic properties of α-ZrCl3 at low temperatures. In the dimerized structure electrons occupy molecular orbitals formed by the xy orbitals. One might expect a nonmagnetic ground state in this case. Interestingly the energy difference between various dimer packings is rather small and thus dimers may start to flow over the lattice as they do in Li2RuO3. © 2020, Pleiades Publishing, Inc.