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Volume-dependent electron localization in ceria
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 12, 125108Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2015. Vol. 91, no 12, 125108
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Physical Sciences
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URN: urn:nbn:se:uu:diva-251435DOI: 10.1103/PhysRevB.91.125108ISI: 000350500100003OAI: oai:DiVA.org:uu-251435DiVA: diva2:807346
Available from: 2015-04-23 Created: 2015-04-17 Last updated: 2017-12-04Bibliographically approved

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Skorodumova, Natalia V.

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