论文标题
水晶场效应与naceo中的自旋轨道互动竞争$ _2 $
Crystal-field effects competing with spin-orbit interactions in NaCeO$_2$
论文作者
论文摘要
CE化合物具有显着的电子特性多样性，在过去的几十年中，它激发了广泛的研究。非弹性中子散射是理解其潜在电子结构的重要工具，但是在某些情况下，对测得光谱的直接解释会因存在强振动耦合而受到阻碍。后者可能会产生额外的光谱特征，从而使实验数据映射到标准多重图上。为了基准为$ 4F $系统的嵌入式群集量子化学计算方案的性能，我们在这里介绍CE 4 $ f^1 $ f^1 $ naceo $ _2 $的多重结构，一种抗fiferromagnet，一种$ d_ {2d} $磁场对称性的抗Fibromagnet，satermon symetry symoraton sctiptring sctiptring scasting sctiptring sctiptring satermon sctiptring symon syporting仅表明弱vibronic vibronic vibronic vibronic效果。在计算中找到了与实验结果的很好的一致性，该计算验证了我们的计算方法，并确认NACEO $ _2 $是中间耦合方案中的4 $ F $磁铁，具有同样强的4 $ F $ shell Spin-Orbit和Crystal-field互动。
Ce compounds feature a remarkable diversity of electronic properties, which motivated extensive investigations over the last decades. Inelastic neutron scattering represents an important tool for understanding their underlying electronic structures but in certain cases a straightforward interpretation of the measured spectra is hampered by the presence of strong vibronic couplings. The latter may give rise to extra spectral features, which complicates the mapping of experimental data onto standard multiplet diagrams. To benchmark the performance of embedded-cluster quantum chemical computational schemes for the case of $4f$ systems, we here address the Ce 4$f^1$ multiplet structure of NaCeO$_2$, an antiferromagnet with $D_{2d}$ magnetic-site symmetry for which neutron scattering measurements indicate only weak vibronic effects. Very good agreement with the experimental results is found in the computations, which validates our computational approach and confirms NaCeO$_2$ as a 4$f$ magnet in the intermediate coupling regime with equally strong 4$f$-shell spin-orbit and crystal-field interactions.
