Volume-dependent electron localization in ceria
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
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.
IdentifiersURN: urn:nbn:se:liu:diva-116953DOI: 10.1103/PhysRevB.91.125108ISI: 000350500100003OAI: oai:DiVA.org:liu-116953DiVA: 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 Science2015-04-132015-04-102015-04-21