Publication details for Professor Stewart ClarkClark, S.J. & Robertson, J. (2009). Energy levels of oxygen vacancies in BiFeO(3) by screened exchange. Applied Physics Letters 94(2): 022902.
- Publication type: Journal Article
- ISSN/ISBN: 0003-6951, 1077-3118
- DOI: 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)
- Further publication details on publisher web site
- Durham Research Online (DRO) - may include full text
Author(s) from Durham
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.