论文标题
$ d^{9-δ} $分层镍的多体电子结构
Many-body electronic structure of $d^{9-δ}$ layered nickelates
论文作者
论文摘要
在相同$ r_ {n+1} $ r_ {n+1} $ ni $ _ {n} $ o $ _ {2n+2} $ serpers（$ r $ = rare-earth，$ n = 2- \ n = 2- \ n $ nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio nio an $ c $ - 轴）解锁了它们体现整个非常规超导体家庭的潜力。在这里，我们系统地研究了密度功能理论以及动态均值场理论框架的分层镍（$ n = 2-6，\ infty $）的多体电子结构，并将其与该系列中已知的超导成员的多对比对比。 We find that many features of the electronic structure are common to the entire nickelate series, namely, strongly correlated Ni-$d_{x^{2}-y^{2}}$ orbitals that dominate the low-energy physics, mixed Mott-Hubbard/charge-transfer characteristics, and $R$($5d$) orbitals acting as charge reservoirs.有趣的是，我们发现分层镍的电子结构高度可调，因为尺寸从准二维变为$ n \ rightarrow \ rightarrow \ infty $。具体而言，我们确定可调电子功能为：电荷转移能量，$ r（5D）$状态在费米级别附近的状态以及电子相关性的强度。
The recent observation of superconductivity in an infinite-layer and quintuple-layer nickelate within the same $R_{n+1}$Ni$_{n}$O$_{2n+2}$ series ($R$ = rare-earth, $n=2-\infty$, with $n$ indicating the number of NiO$_{2}$ layers along the $c$-axis), unlocks their potential to embody a whole family of unconventional superconductors. Here, we systematically investigate the many-body electronic structure of the layered nickelates (with $n=2-6,\infty$) within a density-functional theory plus dynamical mean-field theory framework and contrast it with that of the known superconducting members of the series and with the cuprates. We find that many features of the electronic structure are common to the entire nickelate series, namely, strongly correlated Ni-$d_{x^{2}-y^{2}}$ orbitals that dominate the low-energy physics, mixed Mott-Hubbard/charge-transfer characteristics, and $R$($5d$) orbitals acting as charge reservoirs. Interestingly, we uncover that the electronic structure of the layered nickelates is highly tunable as the dimensionality changes from quasi-two-dimensional to three-dimensional as $n \rightarrow \infty$. Specifically, we identify the tunable electronic features to be: the charge-transfer energy, presence of $R(5d)$ states around the Fermi level, and the strength of electronic correlations.
