论文标题

在无限层ndnio $ _2 $ hole掺杂中的磁力时刻的过渡和挫败感

Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO$_2$ upon hole-doping

论文作者

Leonov, I., Skornyakov, S. L., Savrasov, S. Y.

论文摘要

由于最近在无限层中发现超导性(sr,nd)nio $ _2 $胶片的动机,SR内容$ x \ simeq0.2 $ [li等,自然(伦敦)\ textbf {572},624(2019),624(2019)]在(nd,sr)nio $ _2 $中,结合了相关电子和带结构方法的动态平均场理论。我们的结果揭示了Ni $ 3D $频段的显着轨道选择性重归于,$ m $*/$ m \ sim 3 $ 3 $和1.3,$ d_ {x^2-y^2} $和$ d_ {3z^2-r^2} $ orbitals,分别是ni $ 3D $ 3D $ 3D $ 3D的本地化。我们发现,在孔掺杂(nd,sr)nio $ _2 $经历了费米表面的LIFSHITZ过渡,伴随着从三维(3D)Néel$ g $ -g $ -type(111)到Quasi-2d $ C $ -C $ -C $ -TTYPE(110)的磁相关性的变化。我们表明(ND,SR)NIO $ _2 $中的磁相互作用表现出意外的挫败感,这抑制了磁性秩序,这意味着平面自旋波动的重要性以解释其超导性。我们的结果表明,SR掺杂$ x \ simeq 0.1 $ -0.2是最大的挫败感,这与实验观察到的掺杂值Sr $ x \ simeq 0.2 $超导(ND,SR)NIO $ _2 $一致。

Motivated by the recent discovery of superconductivity in the infinite-layer (Sr,Nd)NiO$_2$ films with Sr content $x \simeq0.2$ [Li et al., Nature (London) \textbf{572}, 624 (2019)], we examine the effects of electron correlations and Sr-doping on the electronic structure, Fermi surface topology, and magnetic correlations in (Nd,Sr)NiO$_2$ using a combination of dynamical mean-field theory of correlated electrons and band-structure methods. Our results reveal a remarkable orbital selective renormalization of the Ni $3d$ bands, with $m$*/$m\sim 3$ and 1.3 for the $d_{x^2-y^2}$ and $d_{3z^2-r^2}$ orbitals, respectively, that suggests orbital-dependent localization of the Ni $3d$ states. We find that upon hole doping (Nd,Sr)NiO$_2$ undergoes a Lifshitz transition of the Fermi surface which is accompanied by a change of magnetic correlations from the three-dimensional (3D) Néel $G$-type (111) to the quasi-2D $C$-type (110). We show that magnetic interactions in (Nd,Sr)NiO$_2$ demonstrate an unanticipated frustration, which suppresses magnetic order, implying the importance of in-plane spin fluctuations to explain its superconductivity. Our results suggest that frustration is maximal for Sr-doping $x \simeq 0.1$--0.2, which is in agreement with an experimentally observed doping value Sr $x \simeq 0.2$ of superconducting (Nd,Sr)NiO$_2$.

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