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arXiv · 1810.13211

A polaron cloud of correlated electron states in ceria

Heike C. Herper·Olga Yu. Vekilova·Sergei I. Simak·Olle Eriksson
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Abstract

The electronic structure of cerium oxide is investigated here using a combination of ab initio one-electron theory and many-body physics, with emphasis on the nature of the 4f electron shell of cerium ions. We propose to use the hybridization function as a convenient measure for the degree of localization of the 4f shell of this material, and observe that changing the oxidation state is related to distinct changes in the hybridization between the 4f shell and ligand states. The theory reveals that CeO$_2$ has essentially itinerant 4f states, and that in the least oxidized form of ceria, Ce$_2$O$_3$, the 4f states are almost (but not fully) localized. Most importantly, our model points to that diffusion of oxygen vacancies in cerium oxide may be seen as polaron hopping, involving a correlated 4f electron cloud, which is located primarily on Ce ions of atomic shells surrounding the vacancy.

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Heike C. Herper, Olga Yu. Vekilova, Sergei I. Simak, Olle Eriksson. 2018-10-31. A polaron cloud of correlated electron states in ceria. https://arxiv.org/abs/1810.13211

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