Density functional theory plus U study of vacancy formations in bismuth ferrite
Date of Issue2010
School of Materials Science and Engineering
First-principles density functional theory plus U study on the formation enthalpy of BiFeO3 and the intrinsic vacancies was performed. The formation enthalpy of BiFeO3 from oxides is only -0.2 eV, indicating that BiFeO3 could easily decompose into Bi2O3 and Fe2O3 under thermal or electrical stresses. It is found that the vacancy induced local distortions have insignificant effect on the ferroelectric property, thanks to the high stability of the ferroelectric configuration in BiFeO3. Moreover, Bi and Fe vacancies have comparable formation energies, and become dominant in the oxygen rich conditions, leading to p-type conductivity.
DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films
Applied physics letters
© 2010 American Institute of Physics. This paper was published in Applied Physics Letters and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following DOI: http://dx.doi.org/10.1063/1.3447369. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.