论文标题
Pr $ _4 $ ni $ _3 $ o $ $ _8 $和ndnio $ _2 $的比较多体研究
Comparative Many-Body Study of Pr$_4$Ni$_3$O$_8$ and NdNiO$_2$
论文作者
论文摘要
我们研究了化学计量和电子掺杂的三层镍Pr $ _4 $ ni $ _3 $ _3 $ o $ $ _8 $的多体电子结构，与石化和孔掺杂的无限层无限层Nickelate nickelate Ndnio $ _2在密度的框架内，以及均值均值的均值理论，这是该框架的均值，而不是孔; pr $ _4 $ ni $ _3 $ o $ _8 $具有与ndnio $ _2 $掺杂到1/3 hores/ni水平相同的名义载体浓度。我们发现，这两种低价镍的相关ni- $ 3D $壳具有相似的多体配置，其相关性以$ d_ {x^2-y^2} $ orbital为主。另外，当在相同的名义载体浓度上进行比较时，材料表现出相似的多体电子结构，自我能量和相关强度。与铜矿相比，由于其较大的电荷转移能，这些材料更接近Mott-Hubbard状态。此外，掺杂涉及稀土$ 5D $电子提供的电荷储层，而不是通过氧气通过氧气$ 2p $电子实现的库酸盐。
We study the many-body electronic structure of the stoichiometric and electron-doped trilayer nickelate Pr$_4$Ni$_3$O$_8$ in comparison to that of the stoichiometric and hole-doped infinite layer nickelate NdNiO$_2$ within the framework of density functional plus dynamical mean field theory, noting that Pr$_4$Ni$_3$O$_8$ has the same nominal carrier concentration as NdNiO$_2$ doped to a level of 1/3 holes/Ni. We find that the correlated Ni-$3d$ shells of both of these low valence nickelates have similar many-body configurations with correlations dominated by the $d_{x^2-y^2}$ orbital. Additionally, when compared at the same nominal carrier concentration, the materials exhibit similar many-body electronic structures, self energies, and correlation strengths. Compared to cuprates, these materials are closer to the Mott-Hubbard regime due to their larger charge transfer energies. Moreover, doping involves the charge reservoir provided by the rare earth $5d$ electrons, as opposed to cuprates where it is realized via the oxygen $2p$ electrons.
