Diversity of structural phases and resulting control of properties in brownmillerite oxides: A first-principles study
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DOI: 10.1103/physrevb.100.220103
Abstract: First-principles calculations are conducted on a prototype of brownmillerite oxides, that is, ${\mathrm{Ca}}_{2}{\mathrm{FeAlO}}_{5}$, to explain and reveal the existence of many structural states, including ones with long periods, having close energy but rather different physical… read more here.
Keywords: structural phases; phases resulting; resulting control; diversity structural ... See more keywords