Charge transfer drives anomalous phase transition in ceria

He Zhu, Chao Yang, Qiang Li, Yang Ren, Joerg C. Neuefeind, Lin Gu, Huibiao Liu, Longlong Fan, Jun Chen, Jinxia Deng, Na Wang, Jiawang Hong () and Xianran Xing ()
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He Zhu: University of Science and Technology Beijing
Chao Yang: Beijing Institute of Technology
Qiang Li: University of Science and Technology Beijing
Yang Ren: X-Ray Science Division, Argonne National Laboratory
Joerg C. Neuefeind: Chemical and Engineering Materials Division, Oak Ridge National Laboratory
Lin Gu: Chinese Academy of Science
Huibiao Liu: Institute of Chemistry, Chinese Academy of Sciences
Longlong Fan: University of Science and Technology Beijing
Jun Chen: University of Science and Technology Beijing
Jinxia Deng: University of Science and Technology Beijing
Na Wang: University of Science and Technology Beijing
Jiawang Hong: Beijing Institute of Technology
Xianran Xing: University of Science and Technology Beijing

Nature Communications, 2018, vol. 9, issue 1, 1-8

Abstract: Abstract Ceria has conventionally been thought to have a cubic fluorite structure with stable geometric and electronic properties over a wide temperature range. Here we report a reversible tetragonal (P42/nmc) to cubic (Fm-3m) phase transition in nanosized ceria, which triggers negative thermal expansion in the temperature range of −25 °C–75 °C. Local structure investigations using neutron pair distribution function and Raman scatterings reveal that the tetragonal phase involves a continuous displacement of O2− anions along the fourfold axis, while the first-principles calculations clearly show oxygen vacancies play a pivotal role in stabilizing the tetragonal ceria. Further experiments provide evidence of a charge transfer between oxygen vacancies and 4f orbitals in ceria, which is inferred to be the mechanism behind this anomalous phase transition.

Date: 2018
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DOI: 10.1038/s41467-018-07526-x

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