Dimensionality-induced insulator-metal crossover in layered nickelates Lan+1NinO2n+2 (n = 2, 3, and ∞)
- 1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)
- 2. Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, and Department of physics, Fudan University, Shanghai 200433 (China)
- 3. Hefei National Laboratory for Physical Sciences at Microscale, Department of Physics, University of Science and Technology of China, Hefei 230026 (China)
- 4. Beijing Computational Science Research Center, Beijing 100084 (China)
Description
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
Additional details
Identifiers
- DOI
- 10.1063/1.4873537;
Publishing Information
- Journal Title
- AIP Advances
- Journal Volume
- 4
- Journal Issue
- 4
- Journal Page Range
- p. 047132-047132.7
- ISSN
- 2158-3226
- CODEN
- AAIDBI
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 45074234
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- ELECTRONIC STRUCTURE; HYBRIDIZATION; METALS; NICKELATES; SOLIDS
- Descriptors DEC
- ELEMENTS; NICKEL COMPOUNDS; OXYGEN COMPOUNDS; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Notes
- (c) 2014 Author(s)