Correlation-induced octahedral rotations in SrMoO3
Correlation-induced octahedral rotations in SrMoO3
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DOI：
10.1103/physrevb.104.035102
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发表时间：
2021-07-01
影响因子：
3.7
通讯作者：
Dreyer, Cyrus E.
中科院分区：
文献类型：
--
作者：
Hampel, Alexander;Lee-Hand, Jeremy;Dreyer, Cyrus E.
氧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。利用基于密度泛函理论和动态平均场理论 (DFT + DMFT) 的完全从头计算方法，我们研究了 SrMoO3 的晶体和磁性结构。将我们的结果与在相同基础上执行的 DFT + U 进行比较，我们发现 DFT + U 高估了磁排序的倾向以及八面体旋转，导致不同的基态结构。这表明结构畸变对电子相关效应和所考虑的磁态高度敏感，即使在中等相关金属（如 SrMoO3）中也是如此。此外，通过比较不同的向下折叠方案，我们证明了 DFT + DMFT 方法在获得结构特性方面的稳健性，突出了其在广泛材料应用中的多功能性。
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 SrMoO3. 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 SrMoO3. 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.