Open AccessDimensionality-induced insulator-metal crossover in layered nickelates Lan+1NinO2n+2 (n = 2, 3, and ∞)
Author(s) -
Ting Liu,
Hua Wu,
Ting Jia,
Xiaoli Zhang,
Zhi Zeng,
Hsin Lin,
Xinjun Li
Publication year - 2014
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4873537
Subject(s) - crossover , curse of dimensionality , cuprate , condensed matter physics , metal , valence (chemistry) , insulator (electricity) , superconductivity , physics , electronic structure , electronic band structure , materials science , optoelectronics , quantum mechanics , computer science , machine learning , artificial intelligence , metallurgy
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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