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Volume-dependent electron localization in ceria
National Institute Mat Science, Japan; Moldavian Academic Science, Moldova.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
KTH Royal Institute Technology, Sweden; 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, 125108- p.Article 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
American Physical Society , 2015. Vol. 91, no 12, 125108- p.
National Category
Physical Sciences
URN: urn:nbn:se:liu:diva-116953DOI: 10.1103/PhysRevB.91.125108ISI: 000350500100003OAI: diva2:802654

Funding Agencies|Swedish Research Council [2014-4750]; Swedish Energy Agency (STEM); Carl Tryggers Foundation; LiLi-NFM; Swedish Government Strategic Research Area Grant in Materials Science

Available from: 2015-04-13 Created: 2015-04-10 Last updated: 2015-04-21

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Simak, Sergey
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