Volume-dependent electron localization in ceria
Abstract
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. ; 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
Themen
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Englisch
Verlag
Linköpings universitet, Teoretisk Fysik; Linköpings universitet, Tekniska högskolan; National Institute Mat Science, Japan; Moldavian Academic Science, Moldova; KTH Royal Institute Technology, Sweden; Uppsala University, Sweden; American Physical Society
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