论文标题
立方 - 甲状腺鲜明岩的磁性结构和电子特性从第一原理
Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
论文作者
论文摘要
$ r_2 $ ru $ _2 $ o $ $ _7 $和$ a_2 $ ru $ _2 $ _2 $ o $ $ _7 $的磁接地状态与$ r = $ r = $ r = $ pr，gd，ho和er，以及$ a = $ a = $ ca，CD被预测设计成组合的组合 - 群集 - multipole（CMP）理论和旋转密度理论和旋转密度 - 效果理论（ssdft）。强烈的电子相关效应通过约束随机近似（CRPA）估算，并在动态均值场理论（DMFT）中考虑到。目标化合物在Ru $^{4+} $和Ru $^{5+} $ ions上的$ D $ - 轨道磁性分别用于$ r $和$ a $，以及$ f $ r $ $ r $ $ r $ ro $的磁磁性，这与强烈的磁性相互作用相互作用在强烈的较强度较高的系统中引起了磁相互作用。我们发现CMP+SDFT能够描述这些化合物中的磁接地态。 CRPA捕获了筛选强度之间的差异，$ r_2 $ ru $ _2 $ o $ _7 $和$ a_2 $ ru $ _2 $ _2 $ o $ $ _7 $化合物，这导致对DMFT内电子属性的定性和定量理解。
The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT). The strong electronic correlation effects are estimated by the constrained-random-phase approximation (cRPA) and taken into account within the dynamical-mean-field theory (DMFT). The target compounds feature $d$-orbital magnetism on Ru$^{4+}$ and Ru$^{5+}$ ions for $R$ and $A$, respectively, as well as $f$-orbital magnetism on the $R$ site, which leads to an intriguing interplay of magnetic interactions in a strongly correlated system. We find CMP+SDFT is capable of describing the magnetic ground states in these compounds. The cRPA captures a difference in the screening strength between $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ compounds, which leads to a qualitative and quantitative understanding of the electronic properties within DMFT.
