高度对称的SU（4）自旋轨道模型能在alpha-ZrCl3中实现吗？
Can the highly symmetric SU(4) spin-orbital model be realized in alpha-ZrCl3?
摘要：
我们研究了SU（4）自旋轨道模型物理实现的潜在候选物-层状α-ZrCl 3的物理性质。DFT和DFT+U+SOC计算表明，这种材料最可能在正常条件下二聚。因此，对称SU（4）模型不能用于描述α-ZrCl_3的低温磁性。在二聚结构中，电子占据由xy轨道形成的分子轨道。在这种情况下，人们可能期望非磁性的基态。有趣的是，各种二聚体填充之间的能量差相当小，因此二聚体可以开始流过晶格，就像它们在Li 2 RuO 3中一样。
英文摘要：
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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