Abstract
Using ab initio calculations, we have systematically studied the structure ofδ-Bi2O3 (fluorite prototype, 25% oxygen vacancies) probing and combined and oxygen vacancy ordering, random distribution of oxygen vacancies with two differentstatistical descriptions as well as local relaxations. We observe that the combined and oxygen vacancy ordering is the most stable configuration. Radial distribution functions forthese configurations can be classified as discrete (ordered configurations) and continuous(random configurations). This classification can be understood on the basis of localstructural relaxations. Up to 28.6% local relaxation of the oxygen sublattice is present inthe random configurations, giving rise to continuous distribution functions. The phasestability obtained may be explained with the bonding analysis. Electron lone-pair chargesin the predominantly ionic Bi–O matrix may stabilize the combined and oxygen vacancy ordering.
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