论文标题
沮丧的量子抗fiferromagnet CS $ _2 $ CUCL $ _4 $的光谱
Spectroscopy of the frustrated quantum antiferromagnet Cs$_2$CuCl$_4$
论文作者
论文摘要
我们通过共振的无弹性X射线散射（RIX）和密度功能理论（DFT）研究了CS $ _2 $ CUCL $ _4 $的电子结构，这是一种在沮丧的量子抗fiferromagnet框架中讨论的材料。从非分散性高度局部的DD激发中，我们可以在强烈扭曲的四面体配位中解决Cu $^{2+} $ ions的晶体场分裂。这使我们能够在晶体场理论（CFT）中对RIXS频谱进行建模，分配DD轨道激发，并实验地检索Crystal Field分裂参数D $ _Q $，D $ _S $和D $_τ$的值。获得的Ab-Initio的电子结构与RIX频谱一致，并通过CFT进行建模，突出了光谱，群集和DFT计算的潜在，以确定复杂材料的电子基态。
We investigate the electronic structure of Cs$_2$CuCl$_4$, a material discussed in the framework of a frustrated quantum antiferromagnet, by means of resonant inelastic x-ray scattering (RIXS) and Density Functional Theory (DFT). From the non-dispersive highly localized dd excitations, we resolve the crystal field splitting of the Cu$^{2+}$ ions in a strongly distorted tetrahedral coordination. This allows us to model the RIXS spectrum within the Crystal Field Theory (CFT), assign the dd orbital excitations and retrieve experimentally the values of the crystal field splitting parameters D$_q$, D$_s$ and D$_τ$. The electronic structure obtained ab-initio agrees with the RIXS spectrum and modelled by CFT, highlighting the potential of combined spectroscopic, cluster and DFT calculations to determine the electronic ground state of complex materials.
