论文标题
超导无限层镍矿的电子结构趋势
Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite Layer Nickelates
论文作者
论文摘要
最近在减少氧气减少单价镍盐中超导性的发现，为研究非常规超导性研究提供了一个新的平台，与丘比特高温超导体具有相似性和差异。在本文中，我们调查了无限层镍的家族$ r $ nio $ _2 $，其中包括稀有的$ r $ $ $ $ $ $ $ r $，在整个Lanthanide系列中，引入了一种新的且非平淡的“旋钮”，以调节镍镍超导性。当从洛杉矶到lu穿越时，随着ni $ d_ {x^2-y^2} $ bandwidth的伴随增长，平面外晶格常数会大大减少；但是，令人惊讶的是，氧气转移的作用减少。相比之下，磁交换在整个灯笼上生长，这可能有利于超导性。此外，巡回$ 5D $电子的补偿效应与近托晶格更紧密地类比，表明电荷传递，带宽重新归一化，补偿和磁交换之间的相互作用更强。我们还使用Wannier Downdolling技术获得了微观的哈密顿量，这将为进一步的多体理论研究提供起点。
The recent discovery of superconductivity in oxygen-reduced monovalent nickelates has raised a new platform for the study of unconventional superconductivity, with similarities and differences with the cuprate high temperature superconductors. In this paper we investigate the family of infinite-layer nickelates $R$NiO$_2$ with rare-earth $R$ spanning across the lanthanide series, introducing a new and non-trivial "knob" with which to tune nickelate superconductivity. When traversing from La to Lu, the out-of-plane lattice constant decreases dramatically with an accompanying increase of Ni $ d_{x^2-y^2}$ bandwidth; however, surprisingly, the role of oxygen charge transfer diminishes. In contrast, the magnetic exchange grows across the lanthanides which may be favorable to superconductivity. Moreover, compensation effects from the itinerant $5d$ electrons present a closer analogy to Kondo lattices, indicating a stronger interplay between charge transfer, bandwidth renormalization, compensation, and magnetic exchange. We also obtain the microscopic Hamiltonian using Wannier downfolding technique, which will provide the starting point for further many-body theoretical studies.
