Using first-principles calculations, we analyze the evolution of the electronic structure and magnetic properties of infinite-layer nickelates $R{\mathrm{NiO}}_2$ ($R=\text{rare}\text{earth}$) as $R$ changes across the lanthanide series from La to Lu. By correlating these changes with in-plane and out-of-plane lattice parameter reductions, we conclude that the in-plane Ni-O distance is the relevant control parameter in infinite-layer nickelates. An antiferromagnetic ground state is obtained for all $R{\mathrm{NiO}}_2$ ($R=\text{La-Lu}$). This antiferromagnetic state remains metallic across the lanthanide series and is defined by a multi-orbital picture with low-energy relevance of a flat Ni-$d_{z^2}$ band pinned at the Fermi level, in contrast with cuprates. Other non-cuprate-like properties such as the involvement of $R\text{−}d$ bands at the Fermi level and a large charge-transfer energy are robust for all $R{\mathrm{NiO}}_2$ materials.

中文翻译：

---

无限层镍酸盐中的电子结构和磁性RNiO2（R = La-Lu）

使用第一性原理计算，我们分析了无限层镍酸盐的电子结构和磁性能的演变。 $\mathrm{[R}{\mathrm{氧化镍}}_2$ （$\mathrm{[R}=\text{罕见}\text{地球}$）为 $\mathrm{[R}$从镧到Lu的镧系变化。通过将这些变化与面内和面外晶格参数的减少相关联，我们得出结论，面内Ni-O距离是无限层镍酸盐中的相关控制参数。可以获得所有的反铁磁基态$\mathrm{[R}{\mathrm{氧化镍}}_2$ （$\mathrm{[R}=\text{拉鲁}$）。这种反铁磁态在镧系元素上保持金属性，并且由多轨道图片定义，该图片具有低能量相关的平面Ni-$d_{{ž}^2}$铜带固定在费米水平，与铜酸盐相反。其他类似非cuprate的属性，例如$\mathrm{[R}\text{-}d$ 费米能级的频带和大的电荷转移能量对所有 $\mathrm{[R}{\mathrm{氧化镍}}_2$ 材料。