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journal article·2014-04-01Open access

Dimensionality-induced insulator-metal crossover in layered nickelates Lan+1NinO2n+2 (n = 2, 3, and ∞)

Ting Liu, Hua Wu, Ting Jia, Xiaoli Zhang, Zhi Zeng, H. Q. Lin, X. G. Li

AIP Advances· Volume 4· Issue 4
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Source abstract

Abstract

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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Research context

OpenAlex topics: Magnetic and transport properties of perovskites and related materials · Advanced Condensed Matter Physics · Iron-based superconductors research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Chinese Academy of Sciences 1 Key Laboratory of Materials Physics, Institute of Solid State Physics, , Hefei 230031, China

Fudan University 2 Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, and Department of physics, , Shanghai 200433, China

University of Science and Technology of China 3 Hefei National Laboratory for Physical Sciences at Microscale, Department of Physics, , Hefei 230026, China

Beijing Computational Science Research Center 4 , Beijing 100084, China

Funding

NSFC

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