Dimensionality-induced insulator-metal crossover in layered nickelates Lan+1NinO2n+2 (n = 2, 3, and ∞)
Dimensionality-induced insulator-metal crossover in layered nickelates Lan+1NinO2n+2 (n = 2, 3, and ∞)
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层状镍酸盐 Lan 1NinO2n 2 (n = 2、3 和 ) 中维度引起的绝缘体-金属交叉
DOI：
10.1063/1.4873537
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发表时间：
2014-04
期刊：
影响因子：
1.6
通讯作者：
X. G. Li
中科院分区：
文献类型：
--
作者：
X. L. Zhang;Z. Zeng;H. Q. Lin;X. G. Li
低价层状镍酸盐是一种类似于超导铜酸盐的结构，具有有趣的性质。在这项工作中，我们使用第一性原理计算系统地研究了Lan+1NinO2n+2的电子结构。结果表明，Ni-3d 3z2 - r2轨道态是活跃的，从离散的分子水平演变为连续的固体带，其填充随维数（或n）的增加而变化。因此发现二维La3Ni2O6和La4Ni3O8具有分子绝缘状态。相反，3D LaNiO2是金属的，它的3z2−r2带由于Ni-La杂化而令人惊讶地变成了3D，并且La-5d xy轨道也形成了2D金属带。因此，Lan+1NinO2n+2是一个尺寸可控的绝缘子-金属交叉系统。
Low-valence layered nickelates are a structural analog to the superconducting cuprates and possess interesting properties. In this work, we have systematically studied the electronic structure of Lan+1NinO2n+2 using first-principles calculations. Our results reveal that the Ni-3d 3z2 − r2 orbital state is active and evolves from discrete molecular levels to a continuous solid band and its filling varies as the dimensionality (or n) increases. The two-dimensional (2D) La3Ni2O6 and La4Ni3O8 are thus found to have a molecular insulating state. In contrast, the 3D LaNiO2 is metallic and its 3z2 − r2 band surprisingly becomes 3D due to the Ni-La hybridization, and the La-5d xy orbital also forms a 2D metallic band. Therefore, Lan+1NinO2n+2 is a dimensionality-controlled insulator-metal crossover system.
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