论文标题
障碍在AG的电子和磁性中的作用
Role of disorder in the electronic and magnetic properties of Ag$_3$LiIr$_2$O$_6$
论文作者
论文摘要
插入的蜂窝中磁性的性质irauties ag $ _3 $ liir $ _2 $ o $ _6 $是最近的激烈辩论的主题，据报道，据报道，抗铁磁词的不存在或存在与可能的结构障碍效应有关，并且与ir-o hybried $ _2 $ _2有关的结构障碍效应与可能的结构性障碍效应有关，而不是$ _2 $ _2 $ _2 $ _2 X射线光谱特征。在目前的工作中，我们通过密度功能理论的结合结合了Ag $ _3 $ _2 $ o $ _6 $的电子和磁性特性的微观性质，结合了各种实验性和理论结构的AB启发模型的精确对角线化。我们一方面评估了两种可能的方案，即巡回的准分子框架（QMO），以及本地化的相对论$ j _ {\ rm eff} = 1/2 $和$ j _ {\ rm eff} = 3/2 $的$ J _ {\ rm eff} = 3/2 $，另一方面仍然可以使用此系统。我们进一步计算谐振非弹性X射线散射光谱，并表明，如果假定会导致IR填充和结构性疾病的变化，则可以获得与实验观察的一致性。最后，我们表明，通过我们的AB-Initio衍生磁模型再现了实验观察到的抗磁性螺旋磁序。
The nature of magnetism in the intercalated honeycomb iridate Ag$_3$LiIr$_2$O$_6$ has been a subject of recent intensive debate, where the absence or presence of antiferromagnetic order has been reported to be related to possible structural disorder effects and, an enhanced Ir-O hybridization and itinerancy with respect to the parent Li$_2$IrO$_3$ has been suggested as the origin of distinct x-ray spectroscopy features. In the present work we investigate the microscopic nature of the electronic and magnetic properties of Ag$_3$LiIr$_2$O$_6$ via a combination of density functional theory combined with exact diagonalization of ab initio-derived models for various experimental and theoretical structures. We evaluate two possible scenarios, the itinerant quasimolecular framework (QMO) on the one hand, and the localized relativistic $j_{\rm eff} = 1/2$ and $j_{\rm eff} = 3/2$ picture on the other hand, and find that the latter description is still viable for this system. We further calculate resonant inelastic x-ray scattering spectra and show that agreement with experimental observations can be obtained if the presence of Ag vacancies leading to changes in Ir filling and structural disorder is assumed. Finally, we show that the experimentally observed antiferromagnetic spiral magnetic order is reproduced by our ab-initio derived magnetic models.
