平方(代数)
平面的
兴奋剂
材料科学
氢
物理
计算机科学
数学
光电子学
几何学
量子力学
计算机图形学(图像)
作者
Xuelei Sui,Xiangru Han,Heng Jin,Xiaoqiang Wu,Liang Qiao,Xiaohong Shao,Bing Huang
出处
期刊:Physical review
日期:2024-04-22
卷期号:109 (15)
被引量:1
标识
DOI:10.1103/physrevb.109.155156
摘要
The layered square-planar nickelates ${R}_{n+1}\mathrm{N}{\mathrm{i}}_{n}{\mathrm{O}}_{2n+2}$ (R: rare-earth element) hold great promise in realizing cupratelike superconductors. While the appearance of zero resistivity is extremely sensitive to the concentration of hydrogen($x$) in infinite-layer $\mathrm{S}{\mathrm{r}}_{0.2}\mathrm{N}{\mathrm{d}}_{0.8}\mathrm{Ni}{\mathrm{O}}_{2}{\mathrm{H}}_{x}$, the configurations of many other $\mathrm{N}{\mathrm{d}}_{n+1}\mathrm{N}{\mathrm{i}}_{n}{\mathrm{O}}_{2n+2}{\mathrm{H}}_{x}$ and the general roles of H in these systems are still unknown. Using first-principles calculations, we find that H atoms prefer to form staggered one-dimensional chains along the $c$ axis, which are obstructed by the fluorite layer of $\mathrm{N}{\mathrm{d}}_{n+1}\mathrm{N}{\mathrm{i}}_{n}{\mathrm{O}}_{2n+2}$. Importantly, the charge-transfer energy between O $2p$ and Ni $3d$, one of the key factors determining the superconducting temperature in cuprates, is largely and continuously tunable by $n$ and $x$ in nickelates. Further, from the perspective of orbital hybridization and orbital polarization, the quasi-two-dimensional electronic properties are more pronounced for nickelates with smaller $n$, potentially facilitating superconductivity. These findings shed light on the general roles of H in controlling electronic properties in nickelates and provide valuable guidance for the experimental preparation of superconducting ${R}_{n+1}\mathrm{N}{\mathrm{i}}_{n}{\mathrm{O}}_{2n+2}$ materials.
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