论文标题
从头算在LANIO $ _2 $的电子结构中多体GW相关性
Ab initio many-body GW correlations in the electronic structure of LaNiO$_2$
论文作者
论文摘要
我们提出了一个$ gw $ gw $的自我能量计算，对lanio $ _2 $的电子结构进行了计算。关于密度功能的理论，我们发现在$ GW $中，LA 4 $ F $ State经历了重要的$+$ 2 eV，而O 2 $ p $状态则以$ -1.5 ev的价格降低，从而增强了该材料的收费转移特性。但是，$ GW $多体效应将$ d $的乐队在费米级别几乎不受影响，因此与丘比特不同，可以保留Fermi-Surface拓扑。
We present an ab initio $GW$ self-energy calculation of the electronic structure of LaNiO$_2$. With respect to density-functional theory we find that in $GW$ the La 4$f$ states undergo an important $+$2 eV upward shift from the Fermi level, while the O 2$p$ states are pulled down by $-$1.5 eV, thus reinforcing the charge-transfer character of this material. However, $GW$ many-body effects leave the $d$-like bands at the Fermi level almost unaffected, so that the Fermi-surface topology is preserved, unlike in cuprates.
