Abstract
A first-principles investigation of the origin of ferroelectricity in the Aurivillius compound Bi2VO5.5 is presented. Calculations with the density functional theory, in conjunction with the modern theory of polarization, allowed us to study the structural, electronic, and polar properties of two configurations built with oxygen vacancies, causing a charge imbalance and a subsequent displacement of the ions, generating two maximum polarizations, one of 14.75 μC/cm2 and one of 4.31 μC/cm2 along [011] direction. Electron localization function schemes were used to identify the asymmetry of charges in (001), (010) and (100) planes. The results obtained in this study establish that the origin of ferroelectricity is due to the displacement of the ions caused by oxygen vacancies and the asymmetric distribution of the isolated pair of Bi ions. On the other hand, the bandgap calculations and the results of Ps establish that Bi2VO5.5 is a candidate ferro-photovoltaic material.
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