Clark, S.J. and Robertson, J. (2009) 'Energy levels of oxygen vacancies in BiFeO(3) by screened exchange.', Applied physics letters., 94 (2). 022902.
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.
|Keywords:||Bismuth compounds, Cathodoluminescence, Conduction bands, Density functional theory, Electrical conductivity, Energy gap, Ferroelectric materials, Ferromagnetic materials, Hubbard model, Multiferroics, Vacancies (crystal).|
|Full text:||PDF - Published Version (270Kb)|
|Publisher Web site:||http://dx.doi.org/10.1063/1.3070532|
|Publisher statement:||Copyright 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|
|Record Created:||23 Oct 2012 16:05|
|Last Modified:||24 Oct 2012 15:18|
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