论文标题
$ \ textit {ab intib} $ $ d^9 $镍的超导材料设计
$\textit{Ab initio}$ Materials Design of Superconductivity in $d^9$ Nickelates
论文作者
论文摘要
由$ d^9 $镍的最新理论材料设计的动机，从NIO $ _2 $到块层的电荷转移被完全抑制[M. hirayama $ \ textit {et al。} $，物理。修订版B $ \ textbf {101} $，075107（2020）]，我们根据动力学顶点近似进行计算，并获得RBCA $ _2 $ _2 $ _2 $ nio $ _3 $和$ a_2 $ a_2 $ nio $ nio $ _2 $ _2 $ _2 $ _2 $ _2 $ a $ a $ a $ a $ a $ a a $ a a $ a a $ a a $ a cative a valcation a valcation a valcation a valcation的相位图。我们表明，这些镍的相图表现出与铜酸盐中相同的基本特征。也就是说，超导性出现在孔掺入抗铁磁莫特绝缘子时，超导过渡温度显示出圆顶状的形状。这表明电子相关性在镍超导体中起着至关重要的作用，我们可以通过更换块层来控制它们。
Motivated by the recent theoretical materials design of superconducting $d^9$ nickelates for which the charge transfer from the NiO$_2$ to the block layer is completely suppressed [M. Hirayama $\textit{et al.}$, Phys. Rev. B $\textbf{101}$, 075107 (2020)], we perform a calculation based on the dynamical vertex approximation and obtain the phase diagram of RbCa$_2$NiO$_3$ and $A_2$NiO$_2$Br$_2$ where $A$ is a cation with a valence of 2.5+. We show that the phase diagram of these nickelates exhibits the same essential features as those found in cuprates. Namely, superconductivity appears upon hole-doping into an antiferromagnetic Mott insulator, and the superconducting transition temperature shows a dome-like shape. This demonstrates that the electron correlations play an essential role in nickelate superconductors and we can control them by changing block layers.
