论文标题
无限层中的电子结构和磁性镍rnio $ _2 $（r = la-lu）
Electronic structure and magnetism in infinite-layer nickelates RNiO$_2$ (R= La-Lu)
论文作者
论文摘要
使用第一原理计算，我们分析了无限层镍镍rnio $ _2 $（r =稀土）的电子结构的演变和磁性的演变，因为lanthanide系列从LA到LU的R变化。通过将这些变化与平面内和平面外晶格参数减少相关联，我们得出结论，平面内NI-O距离是无限层镍盐中的相关控制参数。对于所有RNIO $ _2 $（r = la-lu），获得了抗磁磁基态。这种抗铁磁状态在整个灯笼系列中仍然是金属的，并且由多纤维图片定义，与库层相比，平坦的ni-d $ _ {z^2} $ band的平面ni-d $ _ {z^2} $ band的相关性低。其他类似非社交的属性，例如费米级别的R- $ d $乐队的参与，大量的电荷转移能量以及被抑制的超级交换剂对于所有RNIO $ _2 $材料都有很强的强大。
Using first-principles calculations, we analyze the evolution of the electronic structure and magnetic properties of infinite-layer nickelates RNiO$_2$ (R= rare-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 RNiO$_2$ (R=La-Lu). This antiferromagnetic state remains metallic across the lanthanide series and is defined by a multiorbital picture with low-energy relevance of a flat Ni-d$_{z^2}$ band pinned at the Fermi level, in contrast to cuprates. Other non-cuprate-like properties such as the involvement of R-$d$ bands at the Fermi level, a large charge transfer energy, and a suppressed superexchange are robust for all RNiO$_2$ materials.
