论文标题
yb $^{3+} $ $ f $ - $ f $ naybse $ _2 $：4 $ f $绝缘子的基准测试嵌入式群集量子化学方案
Yb$^{3+}$ $f$-$f$ excitations in NaYbSe$_2$: benchmarking embedded-cluster quantum chemical schemes for 4$f$ insulators
论文作者
论文摘要
$ \ tilde {s} \！= \！1/2 $三角形 - 静态$ f $ -electron材料定义了凝集物质磁性的动态研究区域。例如，在各种Yb 4 $ f^{13} $三角晶格化合物中，似乎已经实现了旋转的基态。使用{\ it Ab intib}量子化学方法，我们在这里研究了涉及4 $ f $电子的相关效应如何影响Naybse $ _2 $的现场$ f $ -f $ -f $激发谱。该系统非常适合此类研究，因为明确的非弹性中子散射数据可用于YB $^{3+} $ $ f $ - $ f $ f $ trantrions。通过与单个和双重替换的配置相互作用计算获得的激发能在3-4 MEV中与实验值一致，这为在模型-Hamiltonian级别拟合实验数据的替代品提供了不太昂贵的替代方法，以分析$ f $ f $ f $ f $ center-center多重结构。
$\tilde{S}\!=\!1/2$ triangular-lattice $f$-electron materials define a dynamic research area in condensed matter magnetism. In various Yb 4$f^{13}$ triangular-lattice compounds, for example, spin-liquid ground states seem to be realized. Using {\it ab initio} quantum chemical methods, we here investigate how correlation effects involving the 4$f$ electrons affect the on-site $f$-$f$ excitation spectrum in NaYbSe$_2$. The system is well suited for such a study since unambiguous inelastic neutron scattering data are available for the Yb$^{3+}$ $f$-$f$ transitions. The excitation energies obtained by configuration-interaction calculations with single and double substitutions agree within 3-4 meV with experimental values, which provides a not so expensive alternative to fitting experimental data at the model-Hamiltonian level in order to analyze $f$-center multiplet structures.
