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Density functional theory plus U study of vacancy formations in bismuth ferrite

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Density functional theory plus U study of vacancy formations in bismuth ferrite

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dc.contributor.author Zhang, Zhen
dc.contributor.author Wu, Ping
dc.contributor.author Chen, Lang
dc.contributor.author Wang, Junling
dc.date.accessioned 2011-07-05T04:08:28Z
dc.date.available 2011-07-05T04:08:28Z
dc.date.copyright 2010
dc.date.issued 2011-07-05T04:08:28Z
dc.identifier.citation Zhang, Z., Wu, P., Chen, L., & Wang, J. (2010). Density functional theory plus U study of vacancy formations in bismuth ferrite. Applied Physics Letters, 96.
dc.identifier.uri http://hdl.handle.net/10220/6851
dc.description.abstract 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.
dc.language.iso en
dc.relation.ispartofseries Applied physics letters
dc.rights © 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.
dc.subject DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films.
dc.subject DRNTU::Engineering::Materials::Magnetic materials.
dc.title Density functional theory plus U study of vacancy formations in bismuth ferrite
dc.type Journal Article
dc.contributor.school School of Materials Science and Engineering
dc.identifier.doi http://dx.doi.org/10.1063/1.3447369
dc.description.version Published version

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