论文标题
高度对称的SU（4）自旋轨道模型是否可以在alpha-ZRCL3中实现？
Can the highly symmetric SU(4) spin-orbital model be realized in alpha-ZrCl3?
论文作者
论文摘要
我们研究了潜在候选物的物理特性，以实现SU（4）旋转轨道模型 - 分层α-ZRCL3。 DFT和DFT+U+SOC计算都表明，该材料在正常条件下最有可能降低。因此，在低温下，对称SU（4）模型不太可能用于描述α-ZRCL3的磁性。在二聚结构中，电子占据了XY轨道形成的分子轨道。在这种情况下，人们可能会期望非磁基状态。有趣的是，各种二聚体包装之间的能量差很小，因此二聚体可能像在li2ruo3中一样开始流过晶格。
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.
