Volume-dependent electron localization in ceria

We have performed a numerical study of the process of electron localization in reduced ceria. Our results show that different localized charge distributions can be attained in a bulk system by varying the lattice parameter. We demonstrate that the effect of electron localization is mainly determined...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2015, Vol.91 (12), p.125108, Article 125108
Main Authors: Arapan, Sergiu, Simak, Sergei I., Skorodumova, Natalia V.
Format: Article
Language:English
Subjects:
Cerium oxide
Charge distribution
Condensed matter
Electronics
Lattice parameters
Lattices
Localization
Position (location)
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Summary:We have performed a numerical study of the process of electron localization in reduced ceria. Our results show that different localized charge distributions can be attained in a bulk system by varying the lattice parameter. We demonstrate that the effect of electron localization is mainly determined by lattice relaxation and an accurate account for the effects of electronic correlation is necessary to achieve localized charge distribution.
ISSN:1098-0121
1550-235X
1550-235X
DOI:10.1103/PhysRevB.91.125108