Microscopic Link between Electron Localization and Chemical Expansion in AMnO3 and ATiO3 Perovskites (A = Ca, Sr, Ba)
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DOI: 10.1021/acs.jpcc.0c02060
Abstract: The microscopic origin of chemical expansion in perovskite oxides, due to formation of oxygen vacancies accompanied by formal reduction of a 3d transition metal, is studied by first-principles calc... read more here.
Keywords: localization chemical; link electron; expansion; electron localization ... See more keywords