3 years ago

Polarons, vacancies, vacancy associations, and defect states in multiferroic ${\mathrm{BiFeO}}_{3}$

Polarons, vacancies, vacancy associations, and defect states in multiferroic ${\mathrm{BiFeO}}_{3}$
Grégory Geneste, Charles Paillard, Brahim Dkhil
Oxygen, bismuth, and iron vacancies are studied by density-functional theory calculations in multiferroic bismuth ferrite in oxidative and reducing external conditions. We accurately describe the localized electronic states associated with isolated defects. Oxygen-rich conditions provide fully ioniz...

Publisher URL: http://link.aps.org/doi/10.1103/PhysRevB.99.024104

DOI: 10.1103/PhysRevB.99.024104

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