First-principles study on structural,electronic and ferroelectric properties of Bi2VO5.5 compound |
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| Institution: | 1. Simulation in Materials Science Research Group, Science and Technology Advanced Institute, Van Lang University, Ho Chi Minh City, Viet Nam;2. Faculty of Applied Technology, School of Engineering and Technology, Van Lang University, Ho Chi Minh City, Viet Nam;3. Instituto de Física, Universidad Autónoma de San Luís Potosí, Av. Manuel Nava #6, Zona Universitaria, C.P., 78290, San Luis Potosí, S.L.P, Mexico;4. Instituto de Física, Benemérita Universidad Autónoma de Puebla, AP J-48, Puebla, Pue., 72570, Mexico |
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| 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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| Keywords: | Ferroelectricity First-principles calculations |
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