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Volume-dependent electron localization in ceria
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. Uppsala University, Sweden.
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
URN: urn:nbn:se:kth:diva-163977DOI: 10.1103/PhysRevB.91.125108ISI: 000350500100003ScopusID: 2-s2.0-84924388707OAI: diva2:807523

QC 20150423

Available from: 2015-04-23 Created: 2015-04-13 Last updated: 2015-04-23Bibliographically approved

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Skorodumova, Natalia V.
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