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

Clark, S.J.; Robertson, J.

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Authors

J. Robertson



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).

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Copyright Statement
© 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Clark, S.J. and Robertson, J. (2009) 'Energy levels of oxygen vacancies in BiFeO(3) by screened exchange.', Applied physics letters., 94 (2). 022902 and may be found at http://dx.doi.org/10.1063/1.3070532





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