论文标题
抗铁磁性绝缘状态在半填充时分层镍
Antiferromagnetic insulating state in layered nickelates at half-filling
论文作者
论文摘要
我们提供了一组基于\ textit {ab intib}计算的计算实验，以阐明在低价值分层镍家族的相位图中是否可以存在类似丘比特的抗铁磁性绝缘状态（r $ $ $ $ _ {n+1} $ n = 1- \ infty $）与半填充的接近度。众所周知，在$ d^9 $上填充无限层（$ n = \ infty $）镍是金属的，与预计会产生抗fiferromagnetic绝缘子相比。我们表明，对于Ruddlesden-Popper（RP）减少了该系列的相位（有限$ n $），抗铁磁绝缘基态可以自然地以$ d^9 $填充，这是由于spacer ro $ $ _2 $ _2 $ _2 $ _2 $ fluorite板的结构中存在的结构，而这些结构会阻止$ c $ -CAXIS-XAXIS-XAXIS EXPENERION。在$ n = \ infty $镍盐中，如果抑制了平面R-NI耦合，则可以得出相同类型的解决方案。如果引入了切断$ c $轴分散的结构元素，我们将如何实现这一目标（即，在RNIO $ _2 $的单层中真空，或（RNIO $ _2 $）$ _ 1 $/（rnao $ _2 $ _2 $ _2 $ _ 1 $ _ 1 $ _ 1 $ _ 1 $ _ 1 $ _ 1 $）的多层形成的多层封面层。
We provide a set of computational experiments based on \textit{ab initio} calculations to elucidate whether a cuprate-like antiferromagnetic insulating state can be present in the phase diagram of the low-valence layered nickelate family (R$_{n+1}$Ni$_n$O$_{2n+2}$, R= rare-earth, $n=1-\infty$) in proximity to half-filling. It is well established that at $d^9$ filling the infinite-layer ($n=\infty$) nickelate is metallic, in contrast to cuprates wherein an antiferromagnetic insulator is expected. We show that for the Ruddlesden-Popper (RP) reduced phases of the series (finite $n$) an antiferromagnetic insulating ground state can naturally be obtained instead at $d^9$ filling, due to the spacer RO$_2$ fluorite slabs present in their structure that block the $c$-axis dispersion. In the $n=\infty$ nickelate, the same type of solution can be derived if the off-plane R-Ni coupling is suppressed. We show how this can be achieved if a structural element that cuts off the $c$-axis dispersion is introduced (i.e. vacuum in a monolayer of RNiO$_2$, or a blocking layer in multilayers formed by (RNiO$_2$)$_1$/(RNaO$_2$)$_1$).
