论文标题
通过动态顶点近似计算的镍超导体的相图
Phase diagram of nickelate superconductors calculated by dynamical vertex approximation
论文作者
论文摘要
我们回顾具有或没有电子相关作用的镍超导体的电子结构。作为最小模型,我们确定了Ni 3 $ d_ {x^2-y^2} $ orbital加上$ a $ a $ -momentum的口袋的单频哈伯德模型。但是,后者仅充当脱钩的电子储层。该储层从{naminal} sr掺杂到强制性的掺杂的掺杂量进行了仔细的翻译。我们的动态平均场理论计算部分已经得到了实验支持的部分,表明$γ$ Pocket,ND 4 $ f $轨道,氧2 $ p $和{}其他Ni 3 $ d $轨道在超导掺杂方案中无关紧要。如果存在拓扑氢或还原不完全,则物理学是完全不同的。然后,由Ni 3 $ d_ {x^2-y^2} $和3 $ d_ {3z^2-r^2} $ orbitals托管的两种波段物理。根据我们的最小建模,我们使用动力学顶点近似在实验之前计算了超导$ t_c $ vs. $ x $相位图。对于如此难以确定$ t_c $的数量,与实验的协议非常好。 $ T_C $随压力或压缩应变增强的预测,也已在实验中得到证实。这支持了单频哈伯德模型以及电子储层是适当的最小模型。
We review the electronic structure of nickelate superconductors with and without effects of electronic correlations. As a minimal model we identify the one-band Hubbard model for the Ni 3$d_{x^2-y^2}$ orbital plus a pocket around the $A$-momentum. The latter however merely acts as a decoupled electron reservoir. This reservoir makes a careful translation from {nominal} Sr-doping to the doping of the one-band Hubbard model mandatory. Our dynamical mean-field theory calculations, in part already supported by experiment, indicate that the $Γ$ pocket, Nd 4$f$ orbitals, oxygen 2$p$ and {the} other Ni 3$d$ orbitals are not relevant in the superconducting doping regime. The physics is completely different if topotactic hydrogen is present or the oxygen reduction is incomplete. Then, a two-band physics hosted by the Ni 3$d_{x^2-y^2}$ and 3$d_{3z^2-r^2}$ orbitals emerges. Based on our minimal modeling we calculated the superconducting $T_c$ vs. Sr-doping $x$ phase diagram prior to experiment using the dynamical vertex approximation. For such a notoriously difficult to determine quantity as $T_c$, the agreement with experiment is astonishingly good. The prediction that $T_c$ is enhanced with pressure or compressive strain, has been confirmed experimentally as well. This supports that the one-band Hubbard model plus an electron reservoir is the appropriate minimal model.