论文标题
立方顺磁性钙钛矿Sr（V，Mn）o $ _ {3} $中的电子相关性 - 完全自稳态的自我能源嵌入计算结果
Electron correlations in cubic paramagnetic perovskite Sr(V,Mn)O$_{3}$ -- Results from fully self-consistent self-energy embedding calculations
论文作者
论文摘要
在这项工作中，我们使用热力学一致和保存自我能源嵌入理论（SEET）来研究原型未呈现的立方perovskites srvo $ _3 $和srmno $ _3 $的光谱。在密切相关的金属srvo $ _3 $中，我们发现卫星峰的通常归因于-1.8ev，在$ t_ {2g} $ orbitals中，在-1.8ev上to hund或Hubbard Physics在hund或Hubbard Physics中与我们的计算不一致。在密切相关的绝缘子SRMNO $ _3 $中，由于强相关的轨道和弱相关环境之间的反馈效果，我们恢复了绝缘行为。我们的计算显示了光谱特征的系统收敛性，因为密切相关的轨道的空间被扩大，从而为相关的perovskites进行了系统的自由研究铺平了道路。
In this work, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO$_3$ and SrMnO$_3$. In the strongly correlated metallic SrVO$_3$ we find that the usual attribution of the satellite peaks at -1.8eV to Hund or Hubbard physics in the $t_{2g}$ orbitals is inconsistent with our calculations. In the strongly correlated insulator SrMnO$_3$ we recover insulating behavior due to a feedback effect between the strongly correlated orbitals and the weakly correlated environment. Our calculation shows a systematic convergence of spectral features as the space of strongly correlated orbitals is enlarged, paving the way to a systematic parameter free study of correlated perovskites.
