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

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...

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Main Authors:	Zhang, Zhen, Wu, Ping, Chen, Lang, Wang, Junling
Other Authors:	School of Materials Science & Engineering
Format:	Article
Language:	English
Published:	2011
Subjects:	DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films DRNTU::Engineering::Materials::Magnetic materials
Online Access:	https://hdl.handle.net/10356/92053 http://hdl.handle.net/10220/6851
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Institution:	Nanyang Technological University
Language:	English

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spelling	sg-ntu-dr.10356-920532023-07-14T15:57:10Z Density functional theory plus U study of vacancy formations in bismuth ferrite Zhang, Zhen Wu, Ping Chen, Lang Wang, Junling School of Materials Science & Engineering DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films DRNTU::Engineering::Materials::Magnetic materials 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. Published version 2011-07-05T04:08:28Z 2019-12-06T18:16:33Z 2011-07-05T04:08:28Z 2019-12-06T18:16:33Z 2010 2010 Journal Article 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. https://hdl.handle.net/10356/92053 http://hdl.handle.net/10220/6851 10.1063/1.3447369 en 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. application/pdf
institution	Nanyang Technological University
building	NTU Library
continent	Asia
country	Singapore Singapore
content_provider	NTU Library
collection	DR-NTU
language	English
topic	DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films DRNTU::Engineering::Materials::Magnetic materials
spellingShingle	DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films DRNTU::Engineering::Materials::Magnetic materials Zhang, Zhen Wu, Ping Chen, Lang Wang, Junling Density functional theory plus U study of vacancy formations in bismuth ferrite
description	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.
author2	School of Materials Science & Engineering
author_facet	School of Materials Science & Engineering Zhang, Zhen Wu, Ping Chen, Lang Wang, Junling
format	Article
author	Zhang, Zhen Wu, Ping Chen, Lang Wang, Junling
author_sort	Zhang, Zhen
title	Density functional theory plus U study of vacancy formations in bismuth ferrite
title_short	Density functional theory plus U study of vacancy formations in bismuth ferrite
title_full	Density functional theory plus U study of vacancy formations in bismuth ferrite
title_fullStr	Density functional theory plus U study of vacancy formations in bismuth ferrite
title_full_unstemmed	Density functional theory plus U study of vacancy formations in bismuth ferrite
title_sort	density functional theory plus u study of vacancy formations in bismuth ferrite
publishDate	2011
url	https://hdl.handle.net/10356/92053 http://hdl.handle.net/10220/6851
_version_	1773551291504525312

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

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