论文标题
相关引起的Srmoo $ _3 $中的八面体旋转
Correlation-Induced Octahedral Rotations in SrMoO$_3$
论文作者
论文摘要
氧气八面体的扭曲影响钙钛矿氧化物的基本电子结构，例如它们的带宽和交换相互作用。利用基于密度功能理论以及动态平均场理论（DFT+DMFT）的完全AB-Initio方法，我们研究了SRMOO $ _3 $的晶体和磁性结构。将我们的结果与DFT+$ u $进行比较，在同一基础上执行，我们发现DFT+$ U $高估了磁性排序的倾向以及八面体旋转，从而导致了不同的基态结构。这表明结构上的扭曲可能对电子相关效应高度敏感，即使在中等相关的金属（例如Srmoo $ _3 $）中，也对所考虑的磁性状态也可以高度敏感。此外，通过比较不同的下降方案，我们证明了DFT+DMFT方法获得结构特性的鲁棒性，从而突出了其应用于广泛材料的多功能性。
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus dynamical mean field theory (DFT+DMFT), we study the crystal and magnetic structure of SrMoO$_3$. Comparing our results with DFT+$U$ performed on the same footing, we find that DFT+$U$ overestimates the propensity for magnetic ordering, as well as the octahedral rotations, leading to a different ground state structure. This demonstrates that structural distortions can be highly sensitive to electronic correlation effects, and to the considered magnetic state, even in a moderately correlated metal such as SrMoO$_3$. Moreover, by comparing different downfolding schemes, we demonstrate the robustness of the DFT+DMFT method for obtaining structural properties, highlighting its versatility for applications to a broad range of materials.
