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

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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Bibliographic Details
Main Authors: Zhang, Zhen, Wu, Ping, Chen, Lang, Wang, Junling
Other Authors: School of Materials Science & Engineering
Format: Journal 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

Internet

https://hdl.handle.net/10356/92053
http://hdl.handle.net/10220/6851

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