The recent observation of superconductivity in hole-doped NdNiO${}_2$ has generated considerable attention. The similarities and differences between this infinite-layer nickelate and cuprates are still an open question. To address this issue we derive, via first principles calculations, essential facts related to the electronic structure and magnetism of RNiO${}_2$ (R= La, Nd) in comparison to their cuprate analog CaCuO${}_2$. From this detailed comparison, we find that RNiO${}_2$ are promising as cuprate analogs. Besides the much larger $d$-$p$ energy splitting, and the presence of R-5$d$ states near the Fermi energy in the parent compound, all other electronic structure parameters seem to be favorable in the context of superconductivity as inferred from the cuprates. In particular, the large value of the longer range hopping $t^{\prime }$ and the e${}_g$ energy splitting are similar to those obtained in cuprates. Doping further acts to increase the cuprate-like character of these nickelates by suppressing the self-doping effect of the R-5$d$ bands.

中文翻译：

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LaNiO2和CaCuO2之间的异同及其对超导性的影响

空穴掺杂NdNiO中超导性的最新观察${}_{\mathrm{2个}}$已经引起了广泛的关注。这种无限层镍酸盐和铜酸盐之间的异同仍然是一个悬而未决的问题。为了解决这个问题，我们通过第一原理计算得出与RNiO的电子结构和磁性有关的基本事实。${}_{\mathrm{2个}}$ （R = La，Nd）与铜酸盐类似物CaCuO的比较${}_{\mathrm{2个}}$。通过这种详细的比较，我们发现RNiO${}_{\mathrm{2个}}$有希望作为铜酸盐类似物。除了更大$d$--$p$ 能量分裂，以及R-5的存在$d$当从母体化合物中的费米能量附近算起时，所有其他电子结构参数在超导情况下似乎都是有利的，如从铜酸盐中推断的那样。特别是较长距离跳变的较大值${Ť}^{\prime }$ 和e${}_G$能量分裂类似于在铜酸盐中获得的能量分裂。掺杂还通过抑制R-5的自掺杂效应来增加这些镍酸盐的类似铜酸盐的特性。$d$ 乐队。