Energy levels of oxygen vacancies in BiFeO(3) by screened exchange

Clark, S.J.; Robertson, J.

Abstract

The oxygen vacancy in BiFeO3 is calculated to be a double donor with states 0.6 eV below the conduction band edge, consistent with cathodoluminescence and electronic conductivity data. The atomic configurations were relaxed using the local density approximation plus Hubbard U (LDA+U) to the electron-correlation energy for each defect charge state to ensure that the oxide had a nonzero band gap. The defect formation energies were calculated using the screened exchange (sX) functional.

Citation

Clark, S., & Robertson, J. (2009). Energy levels of oxygen vacancies in BiFeO(3) by screened exchange. Applied Physics Letters, 94(2), Article 022902. https://doi.org/10.1063/1.3070532

• Journal Article Type: Article
• Publication Date: Jan 12, 2009
• Deposit Date: Jan 31, 2012
• Publicly Available Date: Oct 24, 2012
• Journal: Applied Physics Letters
• Print ISSN: 0003-6951
• Electronic ISSN: 1077-3118
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 94
• Issue: 2
• Article Number: 022902
• DOI: https://doi.org/10.1063/1.3070532
• Keywords: Bismuth compounds, Cathodoluminescence, Conduction bands, Density functional theory, Electrical conductivity, Energy gap, Ferroelectric materials, Ferromagnetic materials, Hubbard model, Multiferroics, Vacancies (crystal).
• Public URL: https://durham-repository.worktribe.com/output/1486975