Journal
APPLIED PHYSICS LETTERS
Volume 94, Issue 2, Pages -Publisher
AMER INST PHYSICS
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)
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Funding
- EPSRC [EP/F037481/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F037481/1] Funding Source: researchfish
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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.
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