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Department of Physics

Staff profile

Publication details for Professor Stewart Clark

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

Author(s) from Durham

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.