TITLE

Energy levels of oxygen vacancies in BiFeO3 by screened exchange

AUTHOR(S)
Clark, S. J.; Robertson, J.
PUB. DATE
January 2009
SOURCE
Applied Physics Letters;1/12/2009, Vol. 94 Issue 2, pN.PAG
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
36258494

 

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