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We investigate the energetics of the intrinsic defects in bulk multiferroic BiFeO3 and explore their implication for magnetization using a first-principles approach based on density functional theory. We find that the dominant defects in oxidizing (oxygen-rich) conditions are Bi and Fe vacancies and in reducing (oxygen-poor) conditions are O and Bi vacancies. The calculated carrier concentration shows that the BiFeO3 grown in oxidizing conditions has p-type conductivity. The conductivity decreases with oxygen partial pressure, and the material becomes insulating with a tendency for n-type conductivity. We find that the Bi and Fe vacancies produce a magnetic moment of ∼1μB and 5μB per vacancy, respectively, for p-type BiFeO3 and none for insulating BiFeO3 .O vacancies do not introduce any moment for both p-type and insulating BiFeO3. Calculated magnetic moments due to intrinsic defects are consistent with those reported experimentally for bulk BiFeO3.

physical review. b, condensed matter and materials physics

Intrinsic defects in multiferroic BiFeO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>and their effect on magnetism

Intrinsic defects in multiferroic BiFeO3and their effect on magnetism